1-methylsulfanylpropan-2-one

C4H8OS — CID 6430713

IUPAC1-methylsulfanylpropan-2-one
SMILESCSCC(C)=O
InChIInChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChIKeyUKFADLGENFFWHR-UHFFFAOYSA-N
MW104.17 g/mol
LogP0.94
Rot. Bonds2

About 1-methylsulfanylpropan-2-one

1-methylsulfanylpropan-2-one (PubChem CID 6430713) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is 1-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-methylsulfanylpropan-2-one
PubChem CID6430713
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC Name1-methylsulfanylpropan-2-one
SMILESCSCC(C)=O
InChIInChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3
InChIKeyUKFADLGENFFWHR-UHFFFAOYSA-N
XLogP0.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpropan-2-one?
The IUPAC name of 1-methylsulfanylpropan-2-one (CID 6430713) is 1-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-methylsulfanylpropan-2-one?
The canonical SMILES for 1-methylsulfanylpropan-2-one is CSCC(C)=O.
What is the InChIKey of 1-methylsulfanylpropan-2-one?
The InChIKey is UKFADLGENFFWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3.
What are the key properties of 1-methylsulfanylpropan-2-one?
1-methylsulfanylpropan-2-one has a molecular weight of 104.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpropan-2-one is sourced from PubChem (CID 6430713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).