3-hydroxybutanethioic S-acid

C4H8O2S — CID 22462167

IUPAC3-hydroxybutanethioic S-acid
SMILESCC(O)CC(=O)S
InChIInChI=1S/C4H8O2S/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKeyYRXATPUPGQQBKQ-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.21
Rot. Bonds2

About 3-hydroxybutanethioic S-acid

3-hydroxybutanethioic S-acid (PubChem CID 22462167) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 3-hydroxybutanethioic S-acid.

Molecular Properties

Compound Name3-hydroxybutanethioic S-acid
PubChem CID22462167
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name3-hydroxybutanethioic S-acid
SMILESCC(O)CC(=O)S
InChIInChI=1S/C4H8O2S/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKeyYRXATPUPGQQBKQ-UHFFFAOYSA-N
XLogP0.21
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanethioic S-acid?
The IUPAC name of 3-hydroxybutanethioic S-acid (CID 22462167) is 3-hydroxybutanethioic S-acid.
What is the SMILES notation for 3-hydroxybutanethioic S-acid?
The canonical SMILES for 3-hydroxybutanethioic S-acid is CC(O)CC(=O)S.
What is the InChIKey of 3-hydroxybutanethioic S-acid?
The InChIKey is YRXATPUPGQQBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7).
What are the key properties of 3-hydroxybutanethioic S-acid?
3-hydroxybutanethioic S-acid has a molecular weight of 120.17 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanethioic S-acid is sourced from PubChem (CID 22462167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).