2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile

C14H11ClN2S — CID 102625066

IUPAC2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile
SMILESN#CCc1cc(Sc2cccc(Cl)c2)ccc1N
InChIInChI=1S/C14H11ClN2S/c15-11-2-1-3-12(9-11)18-13-4-5-14(17)10(8-13)6-7-16/h1-5,8-9H,6,17H2
InChIKeyFDYRHKRLWGCAFJ-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.14
Rot. Bonds3

About 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile

2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile (PubChem CID 102625066) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile
PubChem CID102625066
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile
SMILESN#CCc1cc(Sc2cccc(Cl)c2)ccc1N
InChIInChI=1S/C14H11ClN2S/c15-11-2-1-3-12(9-11)18-13-4-5-14(17)10(8-13)6-7-16/h1-5,8-9H,6,17H2
InChIKeyFDYRHKRLWGCAFJ-UHFFFAOYSA-N
XLogP4.14
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 54.14
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

2-[2-amino-5-(3-chloroanilino)phenyl]acetonitrile
CID 102623806
2-(2-amino-5-thiophen-2-ylsulfanylphenyl)acetonitrile
CID 102625035
2-[2-amino-5-(2-methylphenyl)sulfanylphenyl]acetonitrile
CID 102625051
2-(2-amino-5-tert-butylsulfanylphenyl)acetonitrile
CID 102625033
4-(3-chlorophenyl)sulfanyl-2-ethoxyaniline
CID 63677822
2-(2-amino-5-pyrazin-2-ylsulfanylphenyl)acetonitrile
CID 102625080
2-[2-amino-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]acetonitrile
CID 102625100
2-[4-chloro-2-(3-fluorophenyl)sulfanylphenyl]acetonitrile
CID 21416194
2-(2-amino-5-butylsulfanylphenyl)acetonitrile
CID 102625047
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
5-chloro-2-(3-chlorophenyl)sulfanylaniline
CID 3026812

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile (CID 102625066) is 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile is N#CCc1cc(Sc2cccc(Cl)c2)ccc1N.
What is the InChIKey of 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile?
The InChIKey is FDYRHKRLWGCAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-11-2-1-3-12(9-11)18-13-4-5-14(17)10(8-13)6-7-16/h1-5,8-9H,6,17H2.
What are the key properties of 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile?
2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile has a molecular weight of 274.78 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3-chlorophenyl)sulfanylphenyl]acetonitrile is sourced from PubChem (CID 102625066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).