Basic information
- CAS
29866-39-5- Standard SMILES
CSC(SC)=C(C#N)C(=O)c1ccccc1- InChIKey
WPJMZDZXZRCHOP-UHFFFAOYSA-N- Molecular formula
- C12H11NOS2
- Average molar mass
- 249.4 g/mol
- Monoisotopic mass
- 249.02820632
Names & identifiers
- Preferred name
- 2-Benzoyl-3,3-di(methylthio)acrylonitrile
- IUPAC
- 2-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrile
- English name
- 2-benzoyl-3,3-di(methylthio)acrylonitrile
- Molecular weight
- 0
Names & synonyms
2-benzoyl-3,3-di(methylthio)acrylonitrile29866-39-5DTXSID50384802RefChem:256450DTXCID203358262-benzoyl-3,3-bis(methylsulfanyl)prop-2-enenitrileMLS000859106SMR0004592852-benzoyl-3,3-bis(methylthio)acrylonitrileSCHEMBL1416827CHEMBL1335165BDBM66666
Show more names
cid_2819082REGID_for_CID_2819082WPJMZDZXZRCHOP-UHFFFAOYSA-NCCG-44575benzoyl-(cyano)ketene dimethyl dithioacetal1-benzoyl-2,2-bis(methylthio)-1-cyano ethene2-benzoyl-3,3-bis(methylthio)-2-propenenitrileSR-01000634402-1
Database identifiers
- CAS
29866-39-5- PubChem CID
- 2819082
- DTXSID
DTXSID50384802- ChEMBL
CHEMBL1335165
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 91.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 328
Chemistry & industry
Suppliers1 total
Ryan Scientific, Inc.[email protected]
Related reactions
3 records
Compound notes
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