2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline

C14H14ClNOS — CID 81186937

IUPAC2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline
SMILESCc1cccc(S(=O)Cc2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H14ClNOS/c1-10-3-2-4-13(14(10)16)18(17)9-11-5-7-12(15)8-6-11/h2-8H,9,16H2,1H3
InChIKeyLYASQBHCVXZPAO-UHFFFAOYSA-N
MW279.79 g/mol
LogP3.54
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline

2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline (PubChem CID 81186937) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline
PubChem CID81186937
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline
SMILESCc1cccc(S(=O)Cc2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H14ClNOS/c1-10-3-2-4-13(14(10)16)18(17)9-11-5-7-12(15)8-6-11/h2-8H,9,16H2,1H3
InChIKeyLYASQBHCVXZPAO-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 53.54
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

2-[(4-methoxyphenyl)methylsulfinyl]-6-methylaniline
CID 81186594
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
CID 106871027
[4-[(2-methylphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328972
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
5-[(2-amino-3-methylphenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 81187266
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457
2-(cyclopropylmethylsulfinyl)-6-methylaniline
CID 81187064
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
2-methyl-6-octylsulfinylaniline
CID 81187755
2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline
CID 81187751
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline (CID 81186937) is 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline is Cc1cccc(S(=O)Cc2ccc(Cl)cc2)c1N.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline?
The InChIKey is LYASQBHCVXZPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-10-3-2-4-13(14(10)16)18(17)9-11-5-7-12(15)8-6-11/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline?
2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline has a molecular weight of 279.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline is sourced from PubChem (CID 81186937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).