Basic information
- Standard SMILES
CSc1sc(C#N)c(C)c1C(C)=O- InChIKey
OOTXSMCMTVEYLB-UHFFFAOYSA-N- Molecular formula
- C9H9NOS2
- Average molar mass
- 211.3 g/mol
- Monoisotopic mass
- 211.01255591
Names & identifiers
- Preferred name
- 4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carbonitrile
- IUPAC
- 4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
- English name
- 4-Acetyl-3-methyl-5-(methylthio)thiophene-2-carbonitrile
- Molecular formula
- C9H9NOS2
- Molecular weight
- 211.3
Names & synonyms
175202-62-74-acetyl-3-methyl-5-(methylthio)thiophene-2-carbonitrile4-acetyl-3-methyl-5-methylsulfanylthiophene-2-carbonitrile2-Thiophenecarbonitrile, 4-acetyl-3-methyl-5-(methylthio)-OOTXSMCMTVEYLB-UHFFFAOYSA-NMaybridge1_004526SCHEMBL5757853HMS554F16DTXSID803848554-Acetyl-3-methyl-5-methylsulfanyl-thiophene-2-carbonitrile4-ACETYL-3-METHYL-5-(METHYLSULFANYL)THIOPHENE-2-CARBONITRILEAKOS024370985
Show more names
3-ACETYL-5-CYANO-4-METHYL-2-(METHYLTHIO)THIOPHENE3-ACETYL-4-METHYL-2-(METHYLTHIO)THIOPHENE-5-CARBONITRILE3-Acetyl-4-methyl-2-(methylthio)thiophene-5-carbonitrile,97%
ST51007131BRD-K37837134-001-01-44-acetyl-3-methyl-5-methylthiothiophene-2-carbonitrile
Database identifiers
- CAS
175202-62-7- PubChem CID
- 2820186
- DTXSID
DTXSID80384855
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 94.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Melting point
- 110 · 110-113°C
- Boiling point
- 325.4 · 325.4±42.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37/39
Safety & regulation
Safety data
- risk_code
- 20/21/22
- safety_code
- 22-36/37/39
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
Related reactions
4 records
Linked notes
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