SDF/Mol File of 2-(1-ADAMANTYL)ETHANETHIOL (C12H20S)
Identification of 2-(1-ADAMANTYL)ETHANETHIOL Chemical Compound
| Chemical Formula | C12H20S |
|---|---|
| Molecular Weight | 196.3522 g/mol |
| IUPAC Name | 2-(adamantan-1-yl)ethane-1-thiol |
| SMILES String | SCCC23CC1CC(CC(C1)C2)C3 |
| InChI | InChI=1S/C12H20S/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2 |
| InChIKey | CNRUBVVPBPUYBB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-(1-ADAMANTYL)ETHANETHIOL is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2-(1-ADAMANTYL)ETHANETHIOL molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 2-(1-ADAMANTYL)ETHANETHIOL Molecule
-
Chemical structure of 2-(1-ADAMANTYL)ETHANETHIOL
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-(1-ADAMANTYL)ETHANETHIOL is available in chemical structure page of 2-(1-ADAMANTYL)ETHANETHIOL, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of 2-(1-ADAMANTYL)ETHANETHIOL
The molecular weight of 2-(1-ADAMANTYL)ETHANETHIOL is available in molecular weight page of 2-(1-ADAMANTYL)ETHANETHIOL, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of 2-(1-ADAMANTYL)ETHANETHIOL
The chemical formula of 2-(1-ADAMANTYL)ETHANETHIOL is given in chemical formula page of 2-(1-ADAMANTYL)ETHANETHIOL, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of 2-(1-ADAMANTYL)ETHANETHIOL
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-(1-ADAMANTYL)ETHANETHIOL is:
InChI=1S/C12H20S/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2
It can provide a standard way to encode the molecular information of 2-(1-ADAMANTYL)ETHANETHIOL to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2-(1-ADAMANTYL)ETHANETHIOL is:
InChIKey=CNRUBVVPBPUYBB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-(1-ADAMANTYL)ETHANETHIOL, but it needs to be linked to the full InChI to get back to the original structure of the 2-(1-ADAMANTYL)ETHANETHIOL since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 2-(1-ADAMANTYL)ETHANETHIOL
The 2-(1-ADAMANTYL)ETHANETHIOL compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-(1-ADAMANTYL)ETHANETHIOL including the registry numbers are listed below, if available:
- 2-(Tricyclo[3.3.1.1~3,7~]decan-1-yl)ethane-1-thiol
- Y-4246
- MFCD08691574
- ZX-CM004180
- 2-(Adamantan-1-yl)ethanethiol
- Ambcb4013912
- 915920-04-6
- 2-(1-ADAMANTYL)ETHANETHIOL
2-(1-ADAMANTYL)ETHANETHIOL Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-(1-ADAMANTYL)ETHANETHIOL formula? |
|---|
| C12H20S |
| How many atoms and what elements are included in the 2-(1-ADAMANTYL)ETHANETHIOL molecule? |
| 33 atom(s) - 20 Hydrogen atom(s), 12 Carbon atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-(1-ADAMANTYL)ETHANETHIOL structure? |
| 35 bond(s) - 15 non-H bond(s), 2 rotatable bond(s), 4 six-membered ring(s), 3 eight-membered ring(s), and 1 thiol(s) |
| What’s the 2-(1-ADAMANTYL)ETHANETHIOL’s molar mass? |
| 196.3522 g/mol |
| What’s the SMILES structure of 2-(1-ADAMANTYL)ETHANETHIOL? |
| SCCC23CC1CC(CC(C1)C2)C3 |
| What’s the InChI code of 2-(1-ADAMANTYL)ETHANETHIOL? |
| InChI=1S/C12H20S/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2 |
| What’s the InChIKey format of 2-(1-ADAMANTYL)ETHANETHIOL? |
| CNRUBVVPBPUYBB-UHFFFAOYSA-N |
9
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).