2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline

C15H16ClNOS — CID 106870995

IUPAC2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)Cc2ccc(C)cc2Cl)c(N)c1
InChIInChI=1S/C15H16ClNOS/c1-10-3-5-12(13(16)7-10)9-19(18)15-6-4-11(2)8-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyUCLDXLWCBVFFNP-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.85
Rot. Bonds3

About 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline (PubChem CID 106870995) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
PubChem CID106870995
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)Cc2ccc(C)cc2Cl)c(N)c1
InChIInChI=1S/C15H16ClNOS/c1-10-3-5-12(13(16)7-10)9-19(18)15-6-4-11(2)8-14(15)17/h3-8H,9,17H2,1-2H3
InChIKeyUCLDXLWCBVFFNP-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'}

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Related Compounds

4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
CID 106871027
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
5-bromo-2-[(2-chloro-4-fluorophenyl)methylsulfinyl]aniline
CID 81185186
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697
[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670623
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
2-[(2-chloro-6-nitrophenyl)methylsulfinyl]-5-methylaniline
CID 81180362
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
5-bromo-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81185428

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline (CID 106870995) is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline is Cc1ccc(S(=O)Cc2ccc(C)cc2Cl)c(N)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline?
The InChIKey is UCLDXLWCBVFFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-10-3-5-12(13(16)7-10)9-19(18)15-6-4-11(2)8-14(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline?
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-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]-5-methylaniline is sourced from PubChem (CID 106870995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).