2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline

C15H16ClNOS — CID 106871027

IUPAC2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
SMILESCc1ccc(CS(=O)c2cccc(C)c2N)c(Cl)c1
InChIInChI=1S/C15H16ClNOS/c1-10-6-7-12(13(16)8-10)9-19(18)14-5-3-4-11(2)15(14)17/h3-8H,9,17H2,1-2H3
InChIKeyVXODPQAYHLSYGW-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.85
Rot. Bonds3

About 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline (PubChem CID 106871027) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
PubChem CID106871027
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
SMILESCc1ccc(CS(=O)c2cccc(C)c2N)c(Cl)c1
InChIInChI=1S/C15H16ClNOS/c1-10-6-7-12(13(16)8-10)9-19(18)14-5-3-4-11(2)15(14)17/h3-8H,9,17H2,1-2H3
InChIKeyVXODPQAYHLSYGW-UHFFFAOYSA-N
XLogP3.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline
CID 81186937
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670623
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
CID 106871028
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
2-[(4-methoxyphenyl)methylsulfinyl]-6-methylaniline
CID 81186594
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
2-(cyclopropylmethylsulfinyl)-6-methylaniline
CID 81187064
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid
CID 106869012

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline (CID 106871027) is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline is Cc1ccc(CS(=O)c2cccc(C)c2N)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline?
The InChIKey is VXODPQAYHLSYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-10-6-7-12(13(16)8-10)9-19(18)14-5-3-4-11(2)15(14)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline?
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline has a molecular weight of 293.82 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline is sourced from PubChem (CID 106871027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).