4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile

C15H13ClN2OS — CID 106791459

IUPAC4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSc2ccc(Cl)cc2N)ccc1C#N
InChIInChI=1S/C15H13ClN2OS/c1-19-14-6-10(2-3-11(14)8-17)9-20-15-5-4-12(16)7-13(15)18/h2-7H,9,18H2,1H3
InChIKeyDNCPHBXNVGLVPI-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.09
Rot. Bonds4

About 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile

4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 106791459) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID106791459
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSc2ccc(Cl)cc2N)ccc1C#N
InChIInChI=1S/C15H13ClN2OS/c1-19-14-6-10(2-3-11(14)8-17)9-20-15-5-4-12(16)7-13(15)18/h2-7H,9,18H2,1H3
InChIKeyDNCPHBXNVGLVPI-UHFFFAOYSA-N
XLogP4.09
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
5-chloro-2-[(3,4-dimethylphenyl)methylsulfanyl]aniline
CID 54977783
4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
CID 107466223
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
CID 107743034
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile (CID 106791459) is 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile is COc1cc(CSc2ccc(Cl)cc2N)ccc1C#N.
What is the InChIKey of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is DNCPHBXNVGLVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-19-14-6-10(2-3-11(14)8-17)9-20-15-5-4-12(16)7-13(15)18/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile?
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 304.80 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106791459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).