4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline

C14H13Cl2NOS — CID 106870993

IUPAC4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(CS(=O)c2cc(Cl)ccc2N)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-9-2-3-10(12(16)6-9)8-19(18)14-7-11(15)4-5-13(14)17/h2-7H,8,17H2,1H3
InChIKeyNJRZGWQVPYLNTE-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.19
Rot. Bonds3

About 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline

4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline (PubChem CID 106870993) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
PubChem CID106870993
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
SMILESCc1ccc(CS(=O)c2cc(Cl)ccc2N)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-9-2-3-10(12(16)6-9)8-19(18)14-7-11(15)4-5-13(14)17/h2-7H,8,17H2,1H3
InChIKeyNJRZGWQVPYLNTE-UHFFFAOYSA-N
XLogP4.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.19
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-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-6-methylaniline
CID 106871027
4-bromo-2-[(4-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 114862881
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
2-[(2-amino-5-chlorophenyl)sulfinylmethyl]benzamide
CID 81180680
4-chloro-2-propylsulfinylaniline
CID 81180931
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
[3-chloro-4-[(2,5-dimethylphenyl)sulfinylmethyl]phenyl]methanamine
CID 102670623
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline?
The IUPAC name of 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline (CID 106870993) is 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline?
The canonical SMILES for 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline is Cc1ccc(CS(=O)c2cc(Cl)ccc2N)c(Cl)c1.
What is the InChIKey of 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline?
The InChIKey is NJRZGWQVPYLNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c1-9-2-3-10(12(16)6-9)8-19(18)14-7-11(15)4-5-13(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline?
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline has a molecular weight of 314.24 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 106870993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).