2-methyl-1-methylsulfinylpentan-3-one

C7H14O2S — CID 18369967

IUPAC2-methyl-1-methylsulfinylpentan-3-one
SMILESCCC(=O)C(C)CS(C)=O
InChIInChI=1S/C7H14O2S/c1-4-7(8)6(2)5-10(3)9/h6H,4-5H2,1-3H3
InChIKeyFGSISHAHRDEZAM-UHFFFAOYSA-N
MW162.25 g/mol
LogP0.98
Rot. Bonds4

About 2-methyl-1-methylsulfinylpentan-3-one

2-methyl-1-methylsulfinylpentan-3-one (PubChem CID 18369967) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-methyl-1-methylsulfinylpentan-3-one.

Molecular Properties

Compound Name2-methyl-1-methylsulfinylpentan-3-one
PubChem CID18369967
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-methyl-1-methylsulfinylpentan-3-one
SMILESCCC(=O)C(C)CS(C)=O
InChIInChI=1S/C7H14O2S/c1-4-7(8)6(2)5-10(3)9/h6H,4-5H2,1-3H3
InChIKeyFGSISHAHRDEZAM-UHFFFAOYSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfinylpentan-3-one?
The IUPAC name of 2-methyl-1-methylsulfinylpentan-3-one (CID 18369967) is 2-methyl-1-methylsulfinylpentan-3-one.
What is the SMILES notation for 2-methyl-1-methylsulfinylpentan-3-one?
The canonical SMILES for 2-methyl-1-methylsulfinylpentan-3-one is CCC(=O)C(C)CS(C)=O.
What is the InChIKey of 2-methyl-1-methylsulfinylpentan-3-one?
The InChIKey is FGSISHAHRDEZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-7(8)6(2)5-10(3)9/h6H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-methylsulfinylpentan-3-one?
2-methyl-1-methylsulfinylpentan-3-one has a molecular weight of 162.25 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfinylpentan-3-one is sourced from PubChem (CID 18369967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).