S-methyl 2-hydroxybutanethioate

C5H10O2S — CID 14398434

IUPACS-methyl 2-hydroxybutanethioate
SMILESCCC(O)C(=O)SC
InChIInChI=1S/C5H10O2S/c1-3-4(6)5(7)8-2/h4,6H,3H2,1-2H3
InChIKeyWQSITLFHPRJRPM-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.65
Rot. Bonds2

About S-methyl 2-hydroxybutanethioate

S-methyl 2-hydroxybutanethioate (PubChem CID 14398434) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is S-methyl 2-hydroxybutanethioate.

Molecular Properties

Compound NameS-methyl 2-hydroxybutanethioate
PubChem CID14398434
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC NameS-methyl 2-hydroxybutanethioate
SMILESCCC(O)C(=O)SC
InChIInChI=1S/C5H10O2S/c1-3-4(6)5(7)8-2/h4,6H,3H2,1-2H3
InChIKeyWQSITLFHPRJRPM-UHFFFAOYSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-hydroxybutanethioate?
The IUPAC name of S-methyl 2-hydroxybutanethioate (CID 14398434) is S-methyl 2-hydroxybutanethioate.
What is the SMILES notation for S-methyl 2-hydroxybutanethioate?
The canonical SMILES for S-methyl 2-hydroxybutanethioate is CCC(O)C(=O)SC.
What is the InChIKey of S-methyl 2-hydroxybutanethioate?
The InChIKey is WQSITLFHPRJRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-3-4(6)5(7)8-2/h4,6H,3H2,1-2H3.
What are the key properties of S-methyl 2-hydroxybutanethioate?
S-methyl 2-hydroxybutanethioate has a molecular weight of 134.20 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-hydroxybutanethioate is sourced from PubChem (CID 14398434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).