Basic information
- CAS
26176-18-1- Standard SMILES
N#Cc1c(-n2cccc2)sc2c1CCCC2- InChIKey
ILTJBWKQAIWNLU-UHFFFAOYSA-N- Molecular formula
- C13H12N2S
- Average molar mass
- 228.31 g/mol
- Monoisotopic mass
- 228.07211956
Names & identifiers
- Preferred name
- 2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- IUPAC
- 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- English name
- 2-(1H-Pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
- Molecular formula
- C13H12N2S
- Molecular weight
- 228.31
Names & synonyms
26176-18-12-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile2-(1H-Pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile2-Pyrrol-1-yl-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrileMFCD00278545ChemDiv3_012838Oprea1_075397Oprea1_507586DTXSID60351949HMS1509H122-pyrrolyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
Show more names
Benzo[b]thiophene-3-carbonitrile, 4,5,6,7-tetrahydro-2-(1H-pyrrol-1-yl)-
BBL008383SBB025332STK282007AKOS000560541SB62752VS-01898CS-0271665EN300-231687
Database identifiers
- CAS
26176-18-1- PubChem CID
- 714995
- DTXSID
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 57 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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