(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile

C15H13ClN2S — CID 171260206

IUPAC(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile
SMILESN#CC[C@H](N)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2S/c16-11-5-7-12(8-6-11)19-15-4-2-1-3-13(15)14(18)9-10-17/h1-8,14H,9,18H2/t14-/m0/s1
InChIKeyYVSRZNJNSXINSL-AWEZNQCLSA-N
MW288.80 g/mol
LogP4.40
Rot. Bonds4

About (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile

(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile (PubChem CID 171260206) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile
PubChem CID171260206
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile
SMILESN#CC[C@H](N)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2S/c16-11-5-7-12(8-6-11)19-15-4-2-1-3-13(15)14(18)9-10-17/h1-8,14H,9,18H2/t14-/m0/s1
InChIKeyYVSRZNJNSXINSL-AWEZNQCLSA-N
XLogP4.40
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]propane-1,3-diamine;hydrochloride
CID 171234701
(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]ethane-1,2-diamine;hydrochloride
CID 171215065
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(3S)-3-amino-3-(2-tert-butylsulfanylphenyl)propanenitrile;hydrochloride
CID 171260201
(R)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclopropylmethanamine
CID 171215096
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylbutan-2-ol
CID 171271330
(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile
CID 827188
(1R,2S)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]pentan-2-ol
CID 171265664
(3S)-3-amino-3-(2-chlorofuran-3-yl)propanenitrile
CID 130713756
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171244664
(1S,2R)-1-amino-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271337
(S)-[2-(4-chlorophenyl)sulfanylphenyl]-cyclobutylmethanamine
CID 171234728

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile?
The IUPAC name of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile (CID 171260206) is (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile?
The canonical SMILES for (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile is N#CC[C@H](N)c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile?
The InChIKey is YVSRZNJNSXINSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-11-5-7-12(8-6-11)19-15-4-2-1-3-13(15)14(18)9-10-17/h1-8,14H,9,18H2/t14-/m0/s1.
What are the key properties of (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile?
(3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile has a molecular weight of 288.80 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-(4-chlorophenyl)sulfanylphenyl]propanenitrile is sourced from PubChem (CID 171260206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).