2-(3-methylsulfinylanilino)acetic acid

C9H11NO3S — CID 44576580

IUPAC2-(3-methylsulfinylanilino)acetic acid
SMILESCS(=O)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C9H11NO3S/c1-14(13)8-4-2-3-7(5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyCYDTWOQTGYDDSX-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.92
Rot. Bonds4

About 2-(3-methylsulfinylanilino)acetic acid

2-(3-methylsulfinylanilino)acetic acid (PubChem CID 44576580) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-(3-methylsulfinylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-methylsulfinylanilino)acetic acid
PubChem CID44576580
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-(3-methylsulfinylanilino)acetic acid
SMILESCS(=O)c1cccc(NCC(=O)O)c1
InChIInChI=1S/C9H11NO3S/c1-14(13)8-4-2-3-7(5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKeyCYDTWOQTGYDDSX-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylsulfinylanilino)acetic acid 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 2-(3-methylsulfinylanilino)acetic acid?
The IUPAC name of 2-(3-methylsulfinylanilino)acetic acid (CID 44576580) is 2-(3-methylsulfinylanilino)acetic acid.
What is the SMILES notation for 2-(3-methylsulfinylanilino)acetic acid?
The canonical SMILES for 2-(3-methylsulfinylanilino)acetic acid is CS(=O)c1cccc(NCC(=O)O)c1.
What is the InChIKey of 2-(3-methylsulfinylanilino)acetic acid?
The InChIKey is CYDTWOQTGYDDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-14(13)8-4-2-3-7(5-8)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12).
What are the key properties of 2-(3-methylsulfinylanilino)acetic acid?
2-(3-methylsulfinylanilino)acetic acid has a molecular weight of 213.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfinylanilino)acetic acid is sourced from PubChem (CID 44576580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).