3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile

C14H11ClN2S — CID 79528637

IUPAC3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2cc(Cl)ccc2N)c1
InChIInChI=1S/C14H11ClN2S/c15-12-4-5-13(17)14(7-12)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyHQPQWVSBBGJEGN-UHFFFAOYSA-N
MW274.78 g/mol
LogP4.09
Rot. Bonds3

About 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile

3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile (PubChem CID 79528637) has the molecular formula C14H11ClN2S and a molecular weight of 274.78 g/mol. Its IUPAC name is 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
PubChem CID79528637
Molecular FormulaC14H11ClN2S
Molecular Weight274.78 g/mol
Exact Mass274.03
IUPAC Name3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2cc(Cl)ccc2N)c1
InChIInChI=1S/C14H11ClN2S/c15-12-4-5-13(17)14(7-12)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2
InChIKeyHQPQWVSBBGJEGN-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
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-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
2-[(3-bromophenyl)methylsulfanyl]-4-chloroaniline
CID 79527806
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
CID 79528049
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile (CID 79528637) is 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2cc(Cl)ccc2N)c1.
What is the InChIKey of 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile?
The InChIKey is HQPQWVSBBGJEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S/c15-12-4-5-13(17)14(7-12)18-9-11-3-1-2-10(6-11)8-16/h1-7H,9,17H2.
What are the key properties of 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile?
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile has a molecular weight of 274.78 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 79528637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).