3-[(2-aminophenyl)sulfanylmethyl]benzonitrile

C14H12N2S — CID 24697197

IUPAC3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2ccccc2N)c1
InChIInChI=1S/C14H12N2S/c15-9-11-4-3-5-12(8-11)10-17-14-7-2-1-6-13(14)16/h1-8H,10,16H2
InChIKeyGYYITOJQEHBZMT-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.43
Rot. Bonds3

About 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile

3-[(2-aminophenyl)sulfanylmethyl]benzonitrile (PubChem CID 24697197) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
PubChem CID24697197
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2ccccc2N)c1
InChIInChI=1S/C14H12N2S/c15-9-11-4-3-5-12(8-11)10-17-14-7-2-1-6-13(14)16/h1-8H,10,16H2
InChIKeyGYYITOJQEHBZMT-UHFFFAOYSA-N
XLogP3.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.43
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

3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
3-(quinolin-2-ylsulfanylmethyl)benzonitrile
CID 7754771
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile (CID 24697197) is 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2ccccc2N)c1.
What is the InChIKey of 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile?
The InChIKey is GYYITOJQEHBZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c15-9-11-4-3-5-12(8-11)10-17-14-7-2-1-6-13(14)16/h1-8H,10,16H2.
What are the key properties of 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile?
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile has a molecular weight of 240.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 24697197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).