(2S)-2-hydroxypentanethioic S-acid

C5H10O2S — CID 87513804

IUPAC(2S)-2-hydroxypentanethioic S-acid
SMILESCCC[C@H](O)C(=O)S
InChIInChI=1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyPICCHNWCTUUCAQ-BYPYZUCNSA-N
MW134.20 g/mol
LogP0.60
Rot. Bonds3

About (2S)-2-hydroxypentanethioic S-acid

(2S)-2-hydroxypentanethioic S-acid (PubChem CID 87513804) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is (2S)-2-hydroxypentanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-hydroxypentanethioic S-acid
PubChem CID87513804
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name(2S)-2-hydroxypentanethioic S-acid
SMILESCCC[C@H](O)C(=O)S
InChIInChI=1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyPICCHNWCTUUCAQ-BYPYZUCNSA-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'}

Analyze (2S)-2-hydroxypentanethioic 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

azane;2-hydroxypentanethioic S-acid
CID 173047921
(2R)-2-hydroxybutanethioic S-acid
CID 87799319
3-hydroxyhexan-2-one
CID 15525237
3-hydroxy-2-oxohexanoic acid
CID 15110558
2-ethylpentanethioic S-acid
CID 18377889
methyl 2-hydroxypentanoate
CID 543619
4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
1-hydroxybutoxymethanethioic S-acid
CID 156637313
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
(6-hydroxy-5-oxononan-4-yl) acetate
CID 14791587
(2R)-pentan-2-ol
CID 7014876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxypentanethioic S-acid?
The IUPAC name of (2S)-2-hydroxypentanethioic S-acid (CID 87513804) is (2S)-2-hydroxypentanethioic S-acid.
What is the SMILES notation for (2S)-2-hydroxypentanethioic S-acid?
The canonical SMILES for (2S)-2-hydroxypentanethioic S-acid is CCC[C@H](O)C(=O)S.
What is the InChIKey of (2S)-2-hydroxypentanethioic S-acid?
The InChIKey is PICCHNWCTUUCAQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H10O2S/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-2-hydroxypentanethioic S-acid?
(2S)-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 (2S)-2-hydroxypentanethioic S-acid is sourced from PubChem (CID 87513804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).