3-methyl-1-methylsulfanylpentan-2-one

C7H14OS — CID 20774836

IUPAC3-methyl-1-methylsulfanylpentan-2-one
SMILESCCC(C)C(=O)CSC
InChIInChI=1S/C7H14OS/c1-4-6(2)7(8)5-9-3/h6H,4-5H2,1-3H3
InChIKeyPBCBWHNUTHUVPR-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.96
Rot. Bonds4

About 3-methyl-1-methylsulfanylpentan-2-one

3-methyl-1-methylsulfanylpentan-2-one (PubChem CID 20774836) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 3-methyl-1-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name3-methyl-1-methylsulfanylpentan-2-one
PubChem CID20774836
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name3-methyl-1-methylsulfanylpentan-2-one
SMILESCCC(C)C(=O)CSC
InChIInChI=1S/C7H14OS/c1-4-6(2)7(8)5-9-3/h6H,4-5H2,1-3H3
InChIKeyPBCBWHNUTHUVPR-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfanylpentan-2-one?
The IUPAC name of 3-methyl-1-methylsulfanylpentan-2-one (CID 20774836) is 3-methyl-1-methylsulfanylpentan-2-one.
What is the SMILES notation for 3-methyl-1-methylsulfanylpentan-2-one?
The canonical SMILES for 3-methyl-1-methylsulfanylpentan-2-one is CCC(C)C(=O)CSC.
What is the InChIKey of 3-methyl-1-methylsulfanylpentan-2-one?
The InChIKey is PBCBWHNUTHUVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-4-6(2)7(8)5-9-3/h6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-methylsulfanylpentan-2-one?
3-methyl-1-methylsulfanylpentan-2-one has a molecular weight of 146.25 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfanylpentan-2-one is sourced from PubChem (CID 20774836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).