1-methoxy-3-methylsulfanylpropan-2-one

C5H10O2S — CID 54180165

IUPAC1-methoxy-3-methylsulfanylpropan-2-one
SMILESCOCC(=O)CSC
InChIInChI=1S/C5H10O2S/c1-7-3-5(6)4-8-2/h3-4H2,1-2H3
InChIKeyPBFQJFZOMVXMQT-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.56
Rot. Bonds4

About 1-methoxy-3-methylsulfanylpropan-2-one

1-methoxy-3-methylsulfanylpropan-2-one (PubChem CID 54180165) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 1-methoxy-3-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-methoxy-3-methylsulfanylpropan-2-one
PubChem CID54180165
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name1-methoxy-3-methylsulfanylpropan-2-one
SMILESCOCC(=O)CSC
InChIInChI=1S/C5H10O2S/c1-7-3-5(6)4-8-2/h3-4H2,1-2H3
InChIKeyPBFQJFZOMVXMQT-UHFFFAOYSA-N
XLogP0.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-methoxy-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

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylsulfanylpropan-2-one?
The IUPAC name of 1-methoxy-3-methylsulfanylpropan-2-one (CID 54180165) is 1-methoxy-3-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-methoxy-3-methylsulfanylpropan-2-one?
The canonical SMILES for 1-methoxy-3-methylsulfanylpropan-2-one is COCC(=O)CSC.
What is the InChIKey of 1-methoxy-3-methylsulfanylpropan-2-one?
The InChIKey is PBFQJFZOMVXMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-7-3-5(6)4-8-2/h3-4H2,1-2H3.
What are the key properties of 1-methoxy-3-methylsulfanylpropan-2-one?
1-methoxy-3-methylsulfanylpropan-2-one has a molecular weight of 134.20 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylsulfanylpropan-2-one is sourced from PubChem (CID 54180165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).