4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile

C15H13ClN2S — CID 114483936

IUPAC4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C15H13ClN2S/c1-10-6-11(8-17)2-3-12(10)9-19-15-7-13(16)4-5-14(15)18/h2-7H,9,18H2,1H3
InChIKeyCBELCAIUHGHICN-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.39
Rot. Bonds3

About 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile

4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile (PubChem CID 114483936) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
PubChem CID114483936
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C15H13ClN2S/c1-10-6-11(8-17)2-3-12(10)9-19-15-7-13(16)4-5-14(15)18/h2-7H,9,18H2,1H3
InChIKeyCBELCAIUHGHICN-UHFFFAOYSA-N
XLogP4.39
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.39
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

4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 103046816
(4-cyano-2-methylphenyl)methyl 2-amino-4-chlorobenzoate
CID 114485160
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025
4-amino-3-methylbenzonitrile
CID 7010316
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile (CID 114483936) is 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile?
The InChIKey is CBELCAIUHGHICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-10-6-11(8-17)2-3-12(10)9-19-15-7-13(16)4-5-14(15)18/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile?
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114483936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).