2-(2-amino-2-oxoethyl)sulfanylbenzoic acid

C9H9NO3S — CID 900960

IUPAC2-(2-amino-2-oxoethyl)sulfanylbenzoic acid
SMILESNC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C9H9NO3S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
InChIKeyCTLJJQVIQIPRFS-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.96
Rot. Bonds4

About 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid

2-(2-amino-2-oxoethyl)sulfanylbenzoic acid (PubChem CID 900960) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanylbenzoic acid
PubChem CID900960
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-(2-amino-2-oxoethyl)sulfanylbenzoic acid
SMILESNC(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C9H9NO3S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
InChIKeyCTLJJQVIQIPRFS-UHFFFAOYSA-N
XLogP0.96
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-amino-2-oxoethyl)sulfanylbenzoic 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-(2-amino-2-oxoethyl)sulfanylbenzoic acid?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid (CID 900960) is 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid is NC(=O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid?
The InChIKey is CTLJJQVIQIPRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid?
2-(2-amino-2-oxoethyl)sulfanylbenzoic acid has a molecular weight of 211.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanylbenzoic acid is sourced from PubChem (CID 900960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).