2-hydroxypentanethioic S-acid

C5H10O2S — CID 11491941

IUPAC2-hydroxypentanethioic S-acid
SMILESCCCC(O)C(=O)S
InChIInChI=1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKeyPICCHNWCTUUCAQ-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.60
Rot. Bonds3

About 2-hydroxypentanethioic S-acid

2-hydroxypentanethioic S-acid (PubChem CID 11491941) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 2-hydroxypentanethioic S-acid.

Molecular Properties

Compound Name2-hydroxypentanethioic S-acid
PubChem CID11491941
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name2-hydroxypentanethioic S-acid
SMILESCCCC(O)C(=O)S
InChIInChI=1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKeyPICCHNWCTUUCAQ-UHFFFAOYSA-N
XLogP0.60
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.60
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 2-hydroxypentanethioic S-acid?
The IUPAC name of 2-hydroxypentanethioic S-acid (CID 11491941) is 2-hydroxypentanethioic S-acid.
What is the SMILES notation for 2-hydroxypentanethioic S-acid?
The canonical SMILES for 2-hydroxypentanethioic S-acid is CCCC(O)C(=O)S.
What is the InChIKey of 2-hydroxypentanethioic S-acid?
The InChIKey is PICCHNWCTUUCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-hydroxypentanethioic S-acid?
2-hydroxypentanethioic S-acid has a molecular weight of 134.20 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentanethioic S-acid is sourced from PubChem (CID 11491941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).