Basic information
- CAS
331760-60-2- Standard SMILES
N#Cc1c(-n2cccc2C#N)sc2c1CCCC2- InChIKey
OMMAVSBALOLWTH-UHFFFAOYSA-N- Molecular formula
- C14H11N3S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.06736854
Names & identifiers
- Preferred name
- 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-pyrrole-2-carbonitrile
- IUPAC
- 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrole-2-carbonitrile
- English name
- 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-1H-pyrrole-2-carbonitrile
- Molecular formula
- C14H11N3S
- Molecular weight
- 253.32
Names & synonyms
331760-60-21-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-pyrrole-2-carbonitrile1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrole-2-carbonitrile1-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1H-pyrrole-2-carbonitrileCambridge id 5308609Oprea1_420917Oprea1_449033DTXSID001145350HMS1580N01HMS3433C11BBL001963MFCD00812190
Show more names
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-1H-pyrrole-2-carbonitrile1H-Pyrrole-2-carbonitrile, 1-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-
STK279836AKOS000531150VS-00968CS-0327793AB00079887-01AH-262/36337015BRD-K11543815-001-01-41-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)pyrrole-2-carbonitrile
Database identifiers
- CAS
331760-60-2
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 80.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 417
Physicochemical properties
- Boiling point
- 513.3 · 513.3±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- -12.35 · -12.35±0.20(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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