4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile

C12H15ClN2S — CID 65253182

IUPAC4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C12H15ClN2S/c1-12(2,8-14)5-6-16-11-4-3-9(13)7-10(11)15/h3-4,7H,5-6,15H2,1-2H3
InChIKeyPWASSJQSNAESJZ-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.95
Rot. Bonds4

About 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile

4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile (PubChem CID 65253182) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
PubChem CID65253182
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C12H15ClN2S/c1-12(2,8-14)5-6-16-11-4-3-9(13)7-10(11)15/h3-4,7H,5-6,15H2,1-2H3
InChIKeyPWASSJQSNAESJZ-UHFFFAOYSA-N
XLogP3.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dichlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712573
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
5-chloro-2-nonylsulfanylaniline
CID 43129563
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
CID 106318307
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
5-(2,5-difluorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 65257227
3-(2-amino-4-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 43250818
5-chloro-2-(2,2-dimethoxyethylsulfanyl)aniline
CID 81093778
2-[1-[(2-amino-4-chlorophenyl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 65495655
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile (CID 65253182) is 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile is CC(C)(C#N)CCSc1ccc(Cl)cc1N.
What is the InChIKey of 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is PWASSJQSNAESJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-12(2,8-14)5-6-16-11-4-3-9(13)7-10(11)15/h3-4,7H,5-6,15H2,1-2H3.
What are the key properties of 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile?
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 254.79 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).