2-[(3S)-3-aminothiolan-3-yl]acetic acid

C6H11NO2S — CID 96849390

IUPAC2-[(3S)-3-aminothiolan-3-yl]acetic acid
SMILESN[C@@]1(CC(=O)O)CCSC1
InChIInChI=1S/C6H11NO2S/c7-6(3-5(8)9)1-2-10-4-6/h1-4,7H2,(H,8,9)/t6-/m1/s1
InChIKeyQFQRTMYPJYTBKO-ZCFIWIBFSA-N
MW161.23 g/mol
LogP0.30
Rot. Bonds2

About 2-[(3S)-3-aminothiolan-3-yl]acetic acid

2-[(3S)-3-aminothiolan-3-yl]acetic acid (PubChem CID 96849390) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 2-[(3S)-3-aminothiolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-aminothiolan-3-yl]acetic acid
PubChem CID96849390
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name2-[(3S)-3-aminothiolan-3-yl]acetic acid
SMILESN[C@@]1(CC(=O)O)CCSC1
InChIInChI=1S/C6H11NO2S/c7-6(3-5(8)9)1-2-10-4-6/h1-4,7H2,(H,8,9)/t6-/m1/s1
InChIKeyQFQRTMYPJYTBKO-ZCFIWIBFSA-N
XLogP0.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-3-aminothiolan-3-yl]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-[(3S)-3-aminothiolan-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-aminothiolan-3-yl]acetic acid (CID 96849390) is 2-[(3S)-3-aminothiolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-aminothiolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-aminothiolan-3-yl]acetic acid is N[C@@]1(CC(=O)O)CCSC1.
What is the InChIKey of 2-[(3S)-3-aminothiolan-3-yl]acetic acid?
The InChIKey is QFQRTMYPJYTBKO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H11NO2S/c7-6(3-5(8)9)1-2-10-4-6/h1-4,7H2,(H,8,9)/t6-/m1/s1.
What are the key properties of 2-[(3S)-3-aminothiolan-3-yl]acetic acid?
2-[(3S)-3-aminothiolan-3-yl]acetic acid has a molecular weight of 161.23 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminothiolan-3-yl]acetic acid is sourced from PubChem (CID 96849390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).