1-hydroxy-3-methylsulfanylbutan-2-one

C5H10O2S — CID 58371987

IUPAC1-hydroxy-3-methylsulfanylbutan-2-one
SMILESCSC(C)C(=O)CO
InChIInChI=1S/C5H10O2S/c1-4(8-2)5(7)3-6/h4,6H,3H2,1-2H3
InChIKeyUFBNTVNPLGCAEJ-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.30
Rot. Bonds3

About 1-hydroxy-3-methylsulfanylbutan-2-one

1-hydroxy-3-methylsulfanylbutan-2-one (PubChem CID 58371987) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 1-hydroxy-3-methylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-methylsulfanylbutan-2-one
PubChem CID58371987
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name1-hydroxy-3-methylsulfanylbutan-2-one
SMILESCSC(C)C(=O)CO
InChIInChI=1S/C5H10O2S/c1-4(8-2)5(7)3-6/h4,6H,3H2,1-2H3
InChIKeyUFBNTVNPLGCAEJ-UHFFFAOYSA-N
XLogP0.30
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 ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methylsulfanylbutan-2-one?
The IUPAC name of 1-hydroxy-3-methylsulfanylbutan-2-one (CID 58371987) is 1-hydroxy-3-methylsulfanylbutan-2-one.
What is the SMILES notation for 1-hydroxy-3-methylsulfanylbutan-2-one?
The canonical SMILES for 1-hydroxy-3-methylsulfanylbutan-2-one is CSC(C)C(=O)CO.
What is the InChIKey of 1-hydroxy-3-methylsulfanylbutan-2-one?
The InChIKey is UFBNTVNPLGCAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-4(8-2)5(7)3-6/h4,6H,3H2,1-2H3.
What are the key properties of 1-hydroxy-3-methylsulfanylbutan-2-one?
1-hydroxy-3-methylsulfanylbutan-2-one has a molecular weight of 134.20 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methylsulfanylbutan-2-one is sourced from PubChem (CID 58371987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).