4-(Methylsulfanyl)-2-phenylbutanenitrile
Basic information
- CAS
75908-66-6- Standard SMILES
CSCCC(C#N)c1ccccc1- InChIKey
OCTOFMZQVQSYQU-UHFFFAOYSA-N- Molecular formula
- C11H13NS
- Average molar mass
- 191.29 g/mol
- Monoisotopic mass
- 191.07687059
Names & identifiers
- Preferred name
- 4-(Methylsulfanyl)-2-phenylbutanenitrile
- IUPAC
- 4-methylsulfanyl-2-phenylbutanenitrile
Names & synonyms
4-(methylsulfanyl)-2-phenylbutanenitrile75908-66-6DTXSID60304556RefChem:289183DTXCID90255688NSC166272NSC-166272
Database identifiers
- CAS
75908-66-6- PubChem CID
- 296272
- DTXSID
DTXSID60304556
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 176
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Compound notes
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