2-methyl-4-methylsulfanylpentan-3-one

C7H14OS — CID 20775520

IUPAC2-methyl-4-methylsulfanylpentan-3-one
SMILESCSC(C)C(=O)C(C)C
InChIInChI=1S/C7H14OS/c1-5(2)7(8)6(3)9-4/h5-6H,1-4H3
InChIKeyDSRFIXFNQIASFK-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.96
Rot. Bonds3

About 2-methyl-4-methylsulfanylpentan-3-one

2-methyl-4-methylsulfanylpentan-3-one (PubChem CID 20775520) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanylpentan-3-one.

Molecular Properties

Compound Name2-methyl-4-methylsulfanylpentan-3-one
PubChem CID20775520
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2-methyl-4-methylsulfanylpentan-3-one
SMILESCSC(C)C(=O)C(C)C
InChIInChI=1S/C7H14OS/c1-5(2)7(8)6(3)9-4/h5-6H,1-4H3
InChIKeyDSRFIXFNQIASFK-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 2-methyl-4-methylsulfanylpentan-3-one?
The IUPAC name of 2-methyl-4-methylsulfanylpentan-3-one (CID 20775520) is 2-methyl-4-methylsulfanylpentan-3-one.
What is the SMILES notation for 2-methyl-4-methylsulfanylpentan-3-one?
The canonical SMILES for 2-methyl-4-methylsulfanylpentan-3-one is CSC(C)C(=O)C(C)C.
What is the InChIKey of 2-methyl-4-methylsulfanylpentan-3-one?
The InChIKey is DSRFIXFNQIASFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-5(2)7(8)6(3)9-4/h5-6H,1-4H3.
What are the key properties of 2-methyl-4-methylsulfanylpentan-3-one?
2-methyl-4-methylsulfanylpentan-3-one has a molecular weight of 146.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanylpentan-3-one is sourced from PubChem (CID 20775520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).