3-chloro-2-(methoxymethylsulfinyl)aniline

C8H10ClNO2S — CID 81184118

IUPAC3-chloro-2-(methoxymethylsulfinyl)aniline
SMILESCOCS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C8H10ClNO2S/c1-12-5-13(11)8-6(9)3-2-4-7(8)10/h2-4H,5,10H2,1H3
InChIKeyZSYULKFAMLNZOO-UHFFFAOYSA-N
MW219.69 g/mol
LogP1.63
Rot. Bonds3

About 3-chloro-2-(methoxymethylsulfinyl)aniline

3-chloro-2-(methoxymethylsulfinyl)aniline (PubChem CID 81184118) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is 3-chloro-2-(methoxymethylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(methoxymethylsulfinyl)aniline
PubChem CID81184118
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Name3-chloro-2-(methoxymethylsulfinyl)aniline
SMILESCOCS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C8H10ClNO2S/c1-12-5-13(11)8-6(9)3-2-4-7(8)10/h2-4H,5,10H2,1H3
InChIKeyZSYULKFAMLNZOO-UHFFFAOYSA-N
XLogP1.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-(methoxymethylsulfinyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(methoxymethylsulfinyl)aniline?
The IUPAC name of 3-chloro-2-(methoxymethylsulfinyl)aniline (CID 81184118) is 3-chloro-2-(methoxymethylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-2-(methoxymethylsulfinyl)aniline?
The canonical SMILES for 3-chloro-2-(methoxymethylsulfinyl)aniline is COCS(=O)c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(methoxymethylsulfinyl)aniline?
The InChIKey is ZSYULKFAMLNZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-12-5-13(11)8-6(9)3-2-4-7(8)10/h2-4H,5,10H2,1H3.
What are the key properties of 3-chloro-2-(methoxymethylsulfinyl)aniline?
3-chloro-2-(methoxymethylsulfinyl)aniline has a molecular weight of 219.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(methoxymethylsulfinyl)aniline is sourced from PubChem (CID 81184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).