Formula of SRS (C25H39N5O2S)
Identification of SRS Chemical Compound
| Chemical Formula | C25H39N5O2S |
|---|---|
| Molecular Weight | 473.67446 g/mol |
| IUPAC Name | (2S)-2-{[diimino(methyl)-$l^{6}-sulfanyl]methyl}-4-methyl-N-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]pentanamide |
| SMILES String | CC(C)CC(CS(C)(=N)=N)C(=O)NC1Cc2cn(CCCCCCNC1=O)c3ccccc23 |
| InChI | InChI=1S/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1 |
| InChIKey | MQEMTMGYPYUQLH-IRLDBZIGSA-N |
Chemical Formula Description
The SRS molecule contains a total of 72 atom(s). There are 39 Hydrogen atom(s), 25 Carbon atom(s), 5 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of SRS can therefore be written as:
C25H39N5O2S
The chemical formula of SRS shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- CAS #: 64-17-5
- Formula: C2H5OH
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying SRS Molecule
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Structure Data File (SDF/MOL File) of SRS
The structure data file (SDF/MOL File) of SRS is available for download in the SDF page of SRS providing the information about the atoms, bonds, connectivity and coordinates of SRS, which is not completely available in the chemical formula representation. The SRS structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of SRS
The chemical structure image of SRS is available in chemical structure page of SRS, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of SRS and the chemical bonds that hold the atoms together.
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Molecular weight of SRS
The molecular weight of SRS is available in molecular weight page of SRS, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of SRS.
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InChI (IUPAC International Chemical Identifier) information of SRS
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of SRS is:
InChI=1S/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1
It can provide a standard way to encode the molecular information of SRS 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 SRS is:
InChIKey=MQEMTMGYPYUQLH-IRLDBZIGSA-N
The InChIKey may allow easier web searches for SRS, but it needs to be linked to the full InChI to get back to the original structure of the SRS since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of SRS
The SRS compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of SRS including the registry numbers is given below, if available:
- 4-methyl-3-(9-oxo-1,8-diaza-tricyclo[10.6.1.0(13,18)]nonadeca-12(19),13(18),15,17-tetraene-10-carbamoyl)penta-methylsulfonediimine
- SRS
SRS Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of SRS? |
|---|
| C25H39N5O2S |
| How many atoms and what are they in the SRS structure? |
| 72 atom(s) - 39 Hydrogen atom(s), 25 Carbon atom(s), 5 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the SRS structure? |
| 74 bond(s) - 35 non-H bond(s), 14 multiple bond(s), 6 rotatable bond(s), 4 double bond(s), 10 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 2 secondary amide(s) (aliphatic), and 1 Pyrrole(s) |
| What’s the molecular weight of SRS? |
| 473.67446 g/mol |
| What’s the SMILES string of SRS? |
| CC(C)CC(CS(C)(=N)=N)C(=O)NC1Cc2cn(CCCCCCNC1=O)c3ccccc23 |
| What’s the InChI of SRS? |
| InChI=1S/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1 |
| What’s the InChIKey of SRS? |
| MQEMTMGYPYUQLH-IRLDBZIGSA-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).