1-hydroxy-3-methylsulfanylpropan-2-one

C4H8O2S — CID 20626691

IUPAC1-hydroxy-3-methylsulfanylpropan-2-one
SMILESCSCC(=O)CO
InChIInChI=1S/C4H8O2S/c1-7-3-4(6)2-5/h5H,2-3H2,1H3
InChIKeyMYFXJCMDAMYZBO-UHFFFAOYSA-N
MW120.17 g/mol
LogP-0.09
Rot. Bonds3

About 1-hydroxy-3-methylsulfanylpropan-2-one

1-hydroxy-3-methylsulfanylpropan-2-one (PubChem CID 20626691) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is 1-hydroxy-3-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-methylsulfanylpropan-2-one
PubChem CID20626691
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Name1-hydroxy-3-methylsulfanylpropan-2-one
SMILESCSCC(=O)CO
InChIInChI=1S/C4H8O2S/c1-7-3-4(6)2-5/h5H,2-3H2,1H3
InChIKeyMYFXJCMDAMYZBO-UHFFFAOYSA-N
XLogP-0.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-hydroxy-3-methylsulfanylpropan-2-one 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

4-(Methylthio)-2-oxo-1-butanol
CID 24783729
4-[(2-Hydroxyethyl)thio]-2-butanone
CID 43231115
S-(3-Hydroxypropyl) ethanethioate
CID 537921
S-butyl 2-hydroxypropanethioate
CID 303544
S-butyl 2-hydroxyethanethioate
CID 21987749
S-propan-2-yl 2-hydroxyethanethioate
CID 57262749
1-(2-Hydroxyethylsulfanyl)-1-methoxypropan-2-one
CID 12622837
S-ethyl thiolactate
CID 22211629
S-pyruvylmercaptoethanol
CID 129671475
S-isopropyl thiolactate
CID 129862410
(3S)-1,3-dihydroxy-4-methylsulfanylbutan-2-one
CID 5325388
1,3-Dihydroxy-4-methylsulfanylbutan-2-one
CID 21681785

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methylsulfanylpropan-2-one?
The IUPAC name of 1-hydroxy-3-methylsulfanylpropan-2-one (CID 20626691) is 1-hydroxy-3-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-hydroxy-3-methylsulfanylpropan-2-one?
The canonical SMILES for 1-hydroxy-3-methylsulfanylpropan-2-one is CSCC(=O)CO.
What is the InChIKey of 1-hydroxy-3-methylsulfanylpropan-2-one?
The InChIKey is MYFXJCMDAMYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-7-3-4(6)2-5/h5H,2-3H2,1H3.
What are the key properties of 1-hydroxy-3-methylsulfanylpropan-2-one?
1-hydroxy-3-methylsulfanylpropan-2-one has a molecular weight of 120.17 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methylsulfanylpropan-2-one is sourced from PubChem (CID 20626691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).