SDF/Mol File of 3-Thienylmethanol (C5H6OS)
Identification of 3-Thienylmethanol Chemical Compound
| Chemical Formula | C5H6OS |
|---|---|
| Molecular Weight | 114.16554 g/mol |
| IUPAC Name | thiophen-3-ylmethanol |
| SMILES String | OCc1ccsc1 |
| InChI | InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2 |
| InChIKey | BOWIFWCBNWWZOG-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-Thienylmethanol 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 3-Thienylmethanol 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.
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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
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Additional Information for Identifying 3-Thienylmethanol Molecule
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Chemical structure of 3-Thienylmethanol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-Thienylmethanol is available in chemical structure page of 3-Thienylmethanol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 3-Thienylmethanol
The molecular weight of 3-Thienylmethanol is available in molecular weight page of 3-Thienylmethanol, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 3-Thienylmethanol
The chemical formula of 3-Thienylmethanol is given in chemical formula page of 3-Thienylmethanol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 3-Thienylmethanol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-Thienylmethanol is:
InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
It can provide a standard way to encode the molecular information of 3-Thienylmethanol 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 3-Thienylmethanol is:
InChIKey=BOWIFWCBNWWZOG-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-Thienylmethanol, but it needs to be linked to the full InChI to get back to the original structure of the 3-Thienylmethanol since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-Thienylmethanol
The 3-Thienylmethanol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-Thienylmethanol including the registry numbers are listed below, if available:
- C-00556
- BBV-142475
- AR-1F5281
- Z1263529795
- F8881-7812
- W-104513
- I09-0040
- A837269
- Q-4496
- EN300-90173
- W8058
- T1660
- RTR-023537
- CS-W002098
- MFCD00014534
- ANW-36074
- THIOPHENE-3-YL METHANOL
- 3-Thiophenemethanol, 98%
- 3-hydroxymethyl-thiophene
- Thiophen-3-yl-methanol
- (Thien-3-yl)methanol
- 3-Thienylmethanol #
- thiophen-3-methanol
- 3-thiophenylmethanol
- 3-(Hydroxymethyl)thiophene
- (thiophen-3-yl)methanol
- 3-thienylmethan-1-ol
- 3-Hydroxymethylthiophene
- Thien-3-ylmethanol
- 3-Thiophene methanol
- Thiophene-3-methanol
- 3-Thiophenemethanol
- 71637-34-8
- 3-Thienylmethanol
3-Thienylmethanol Identification Summary Frequently Asked Questions (FAQs)
| What’s the 3-Thienylmethanol formula? |
|---|
| C5H6OS |
| How many atoms and what elements are included in the 3-Thienylmethanol molecule? |
| 13 atom(s) - 6 Hydrogen atom(s), 5 Carbon atom(s), 1 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 3-Thienylmethanol structure? |
| 13 bond(s) - 7 non-H bond(s), 5 multiple bond(s), 1 rotatable bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 hydroxyl group(s), 1 primary alcohol(s), and 1 Thiophene(s) |
| What’s the 3-Thienylmethanol’s molar mass? |
| 114.16554 g/mol |
| What’s the SMILES structure of 3-Thienylmethanol? |
| OCc1ccsc1 |
| What’s the InChI code of 3-Thienylmethanol? |
| InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2 |
| What’s the InChIKey format of 3-Thienylmethanol? |
| BOWIFWCBNWWZOG-UHFFFAOYSA-N |
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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).