2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile

C17H17ClN2S — CID 114791605

IUPAC2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
SMILESN#CC(N)(CCSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN2S/c18-16-8-6-14(7-9-16)12-21-11-10-17(20,13-19)15-4-2-1-3-5-15/h1-9H,10-12,20H2
InChIKeyHSJXYNNASJRSPF-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.34
Rot. Bonds6

About 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile

2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile (PubChem CID 114791605) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
PubChem CID114791605
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile
SMILESN#CC(N)(CCSCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C17H17ClN2S/c18-16-8-6-14(7-9-16)12-21-11-10-17(20,13-19)15-4-2-1-3-5-15/h1-9H,10-12,20H2
InChIKeyHSJXYNNASJRSPF-UHFFFAOYSA-N
XLogP4.34
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(3-methylphenyl)methylsulfanyl]-2-phenylbutanenitrile
CID 116693299
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-2-phenylbutanenitrile
CID 116693415
2-amino-4-(cyclopentylmethylsulfanyl)-2-phenylbutanenitrile
CID 116693340
2-(3-amino-3-cyano-3-phenylpropyl)sulfanyl-N-methylacetamide
CID 114231878
2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
CID 103289496
2-amino-2-phenyl-4-pyridin-2-ylsulfanylbutanenitrile
CID 116693137
3-(4-chlorophenyl)-2,2-diphenylpropanenitrile
CID 2442406
4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
CID 78789979
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
CID 116693277
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
2-amino-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754807

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile?
The IUPAC name of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile (CID 114791605) is 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile.
What is the SMILES notation for 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile?
The canonical SMILES for 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile is N#CC(N)(CCSCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile?
The InChIKey is HSJXYNNASJRSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c18-16-8-6-14(7-9-16)12-21-11-10-17(20,13-19)15-4-2-1-3-5-15/h1-9H,10-12,20H2.
What are the key properties of 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile?
2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile has a molecular weight of 316.86 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-phenylbutanenitrile is sourced from PubChem (CID 114791605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).