1-hydroxy-1-methylsulfanylbutan-2-one

C5H10O2S — CID 86155080

IUPAC1-hydroxy-1-methylsulfanylbutan-2-one
SMILESCCC(=O)C(O)SC
InChIInChI=1S/C5H10O2S/c1-3-4(6)5(7)8-2/h5,7H,3H2,1-2H3
InChIKeyHPNRCABPKXHKHB-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.65
Rot. Bonds3

About 1-hydroxy-1-methylsulfanylbutan-2-one

1-hydroxy-1-methylsulfanylbutan-2-one (PubChem CID 86155080) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 1-hydroxy-1-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-methylsulfanylbutan-2-one
PubChem CID86155080
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name1-hydroxy-1-methylsulfanylbutan-2-one
SMILESCCC(=O)C(O)SC
InChIInChI=1S/C5H10O2S/c1-3-4(6)5(7)8-2/h5,7H,3H2,1-2H3
InChIKeyHPNRCABPKXHKHB-UHFFFAOYSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-methylsulfanylbutan-2-one?
The IUPAC name of 1-hydroxy-1-methylsulfanylbutan-2-one (CID 86155080) is 1-hydroxy-1-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-hydroxy-1-methylsulfanylbutan-2-one?
The canonical SMILES for 1-hydroxy-1-methylsulfanylbutan-2-one is CCC(=O)C(O)SC.
What is the InChIKey of 1-hydroxy-1-methylsulfanylbutan-2-one?
The InChIKey is HPNRCABPKXHKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-3-4(6)5(7)8-2/h5,7H,3H2,1-2H3.
What are the key properties of 1-hydroxy-1-methylsulfanylbutan-2-one?
1-hydroxy-1-methylsulfanylbutan-2-one has a molecular weight of 134.20 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methylsulfanylbutan-2-one is sourced from PubChem (CID 86155080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).