3-chloro-4-methylsulfinylaniline

C7H8ClNOS — CID 18542964

IUPAC3-chloro-4-methylsulfinylaniline
SMILESCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C7H8ClNOS/c1-11(10)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyANOFKKZWLQDUDU-UHFFFAOYSA-N
MW189.67 g/mol
LogP1.66
Rot. Bonds1

About 3-chloro-4-methylsulfinylaniline

3-chloro-4-methylsulfinylaniline (PubChem CID 18542964) has the molecular formula C7H8ClNOS and a molecular weight of 189.67 g/mol. Its IUPAC name is 3-chloro-4-methylsulfinylaniline.

Molecular Properties

Compound Name3-chloro-4-methylsulfinylaniline
PubChem CID18542964
Molecular FormulaC7H8ClNOS
Molecular Weight189.67 g/mol
Exact Mass189.00
IUPAC Name3-chloro-4-methylsulfinylaniline
SMILESCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C7H8ClNOS/c1-11(10)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyANOFKKZWLQDUDU-UHFFFAOYSA-N
XLogP1.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.67
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylsulfinylaniline?
The IUPAC name of 3-chloro-4-methylsulfinylaniline (CID 18542964) is 3-chloro-4-methylsulfinylaniline.
What is the SMILES notation for 3-chloro-4-methylsulfinylaniline?
The canonical SMILES for 3-chloro-4-methylsulfinylaniline is CS(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-methylsulfinylaniline?
The InChIKey is ANOFKKZWLQDUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNOS/c1-11(10)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3.
What are the key properties of 3-chloro-4-methylsulfinylaniline?
3-chloro-4-methylsulfinylaniline has a molecular weight of 189.67 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylsulfinylaniline is sourced from PubChem (CID 18542964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).