4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one

C11H22OS — CID 65135210

IUPAC4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
SMILESCCC(C)CC(=O)CSCC(C)C
InChIInChI=1S/C11H22OS/c1-5-10(4)6-11(12)8-13-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyIIXVGPBQYWDHPV-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.38
Rot. Bonds7

About 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one

4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one (PubChem CID 65135210) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one.

Molecular Properties

Compound Name4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
PubChem CID65135210
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
SMILESCCC(C)CC(=O)CSCC(C)C
InChIInChI=1S/C11H22OS/c1-5-10(4)6-11(12)8-13-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyIIXVGPBQYWDHPV-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
The IUPAC name of 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one (CID 65135210) is 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one.
What is the SMILES notation for 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
The canonical SMILES for 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one is CCC(C)CC(=O)CSCC(C)C.
What is the InChIKey of 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
The InChIKey is IIXVGPBQYWDHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-5-10(4)6-11(12)8-13-7-9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one?
4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one has a molecular weight of 202.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one is sourced from PubChem (CID 65135210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).