4-hydroxybutanethioic S-acid

C4H8O2S — CID 21407745

IUPAC4-hydroxybutanethioic S-acid
SMILESO=C(S)CCCO
InChIInChI=1S/C4H8O2S/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
InChIKeyUMFPOZIYWISJLX-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.22
Rot. Bonds3

About 4-hydroxybutanethioic S-acid

4-hydroxybutanethioic S-acid (PubChem CID 21407745) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 4-hydroxybutanethioic S-acid.

Molecular Properties

Compound Name4-hydroxybutanethioic S-acid
PubChem CID21407745
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name4-hydroxybutanethioic S-acid
SMILESO=C(S)CCCO
InChIInChI=1S/C4H8O2S/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
InChIKeyUMFPOZIYWISJLX-UHFFFAOYSA-N
XLogP0.22
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-hydroxybutanethioic S-acid with MolForge

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

Launch Full Analysis

Related Compounds

3-hydroxypropanethioic S-acid;hydrate
CID 174291288
pentanethioic S-acid
CID 176730498
dodecanethioic S-acid
CID 146673238
5-hydroxypentan-2-one
CID 162230963
4-hydroxybutanoic acid;iron
CID 175070991
4-hydroxybutanoic acid;yttrium
CID 58261226
1,11-dihydroxyundecan-6-one
CID 14015246
methane;pentadecanethioic S-acid
CID 174749462
1-amino-5-hydroxypentan-2-one;molecular hydrogen
CID 158297094
5-hydroxy-2-oxopentanoic acid
CID 23572080
sodium 4-hydroxy(1,2,3,4-13C4)butanoate
CID 139025091
1-hydroxynonadecan-4-one
CID 91351841

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutanethioic S-acid?
The IUPAC name of 4-hydroxybutanethioic S-acid (CID 21407745) is 4-hydroxybutanethioic S-acid.
What is the SMILES notation for 4-hydroxybutanethioic S-acid?
The canonical SMILES for 4-hydroxybutanethioic S-acid is O=C(S)CCCO.
What is the InChIKey of 4-hydroxybutanethioic S-acid?
The InChIKey is UMFPOZIYWISJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7).
What are the key properties of 4-hydroxybutanethioic S-acid?
4-hydroxybutanethioic S-acid has a molecular weight of 120.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutanethioic S-acid is sourced from PubChem (CID 21407745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).