4,4-diphenyl-4-sulfanylbutanenitrile

C16H15NS — CID 174714594

IUPAC4,4-diphenyl-4-sulfanylbutanenitrile
SMILESN#CCCC(S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NS/c17-13-7-12-16(18,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12H2
InChIKeyKXONQCYTWCATPV-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.16
Rot. Bonds4

About 4,4-diphenyl-4-sulfanylbutanenitrile

4,4-diphenyl-4-sulfanylbutanenitrile (PubChem CID 174714594) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4,4-diphenyl-4-sulfanylbutanenitrile.

Molecular Properties

Compound Name4,4-diphenyl-4-sulfanylbutanenitrile
PubChem CID174714594
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name4,4-diphenyl-4-sulfanylbutanenitrile
SMILESN#CCCC(S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NS/c17-13-7-12-16(18,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12H2
InChIKeyKXONQCYTWCATPV-UHFFFAOYSA-N
XLogP4.16
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,4-difluoro-4-phenylbutanenitrile
CID 116840833
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
(3-cyano-1,1-diphenylpropyl) formate
CID 173340031
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
6-methoxy-4,4-diphenylhex-5-enenitrile
CID 54024114
4-cyclohexyl-4-hydroxy-4-phenylbutanenitrile
CID 22155872
diphenyl 2,2-bis(2-cyanoethyl)propanedioate
CID 146481214
(2R)-2-[(2R)-pentan-2-yl]-2-phenylpentanedinitrile
CID 125496779
2-hydroxy-2-phenyl-2-sulfanylacetonitrile
CID 54416139
4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile
CID 178068522
2,2-diphenylacetaldehyde;5-oxo-4,4-diphenylpentanenitrile
CID 158602010

Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-4-sulfanylbutanenitrile?
The IUPAC name of 4,4-diphenyl-4-sulfanylbutanenitrile (CID 174714594) is 4,4-diphenyl-4-sulfanylbutanenitrile.
What is the SMILES notation for 4,4-diphenyl-4-sulfanylbutanenitrile?
The canonical SMILES for 4,4-diphenyl-4-sulfanylbutanenitrile is N#CCCC(S)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4-diphenyl-4-sulfanylbutanenitrile?
The InChIKey is KXONQCYTWCATPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c17-13-7-12-16(18,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,18H,7,12H2.
What are the key properties of 4,4-diphenyl-4-sulfanylbutanenitrile?
4,4-diphenyl-4-sulfanylbutanenitrile has a molecular weight of 253.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-4-sulfanylbutanenitrile is sourced from PubChem (CID 174714594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).