1-methylsulfanylpentan-3-one

C6H12OS — CID 522224

IUPAC1-methylsulfanylpentan-3-one
SMILESCCC(=O)CCSC
InChIInChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
InChIKeyLEZZIANNWFYCND-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.72
Rot. Bonds4

About 1-methylsulfanylpentan-3-one

1-methylsulfanylpentan-3-one (PubChem CID 522224) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 1-methylsulfanylpentan-3-one.

Molecular Properties

Compound Name1-methylsulfanylpentan-3-one
PubChem CID522224
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name1-methylsulfanylpentan-3-one
SMILESCCC(=O)CCSC
InChIInChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3
InChIKeyLEZZIANNWFYCND-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpentan-3-one?
The IUPAC name of 1-methylsulfanylpentan-3-one (CID 522224) is 1-methylsulfanylpentan-3-one.
What is the SMILES notation for 1-methylsulfanylpentan-3-one?
The canonical SMILES for 1-methylsulfanylpentan-3-one is CCC(=O)CCSC.
What is the InChIKey of 1-methylsulfanylpentan-3-one?
The InChIKey is LEZZIANNWFYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3.
What are the key properties of 1-methylsulfanylpentan-3-one?
1-methylsulfanylpentan-3-one has a molecular weight of 132.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpentan-3-one is sourced from PubChem (CID 522224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).