1-cyclopentylsulfanyl-6-methylheptan-2-one

C13H24OS — CID 83158089

IUPAC1-cyclopentylsulfanyl-6-methylheptan-2-one
SMILESCC(C)CCCC(=O)CSC1CCCC1
InChIInChI=1S/C13H24OS/c1-11(2)6-5-7-12(14)10-15-13-8-3-4-9-13/h11,13H,3-10H2,1-2H3
InChIKeyTWQXOTNOGXVIJW-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.06
Rot. Bonds7

About 1-cyclopentylsulfanyl-6-methylheptan-2-one

1-cyclopentylsulfanyl-6-methylheptan-2-one (PubChem CID 83158089) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-cyclopentylsulfanyl-6-methylheptan-2-one.

Molecular Properties

Compound Name1-cyclopentylsulfanyl-6-methylheptan-2-one
PubChem CID83158089
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name1-cyclopentylsulfanyl-6-methylheptan-2-one
SMILESCC(C)CCCC(=O)CSC1CCCC1
InChIInChI=1S/C13H24OS/c1-11(2)6-5-7-12(14)10-15-13-8-3-4-9-13/h11,13H,3-10H2,1-2H3
InChIKeyTWQXOTNOGXVIJW-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfanyl-6-methylheptan-2-one?
The IUPAC name of 1-cyclopentylsulfanyl-6-methylheptan-2-one (CID 83158089) is 1-cyclopentylsulfanyl-6-methylheptan-2-one.
What is the SMILES notation for 1-cyclopentylsulfanyl-6-methylheptan-2-one?
The canonical SMILES for 1-cyclopentylsulfanyl-6-methylheptan-2-one is CC(C)CCCC(=O)CSC1CCCC1.
What is the InChIKey of 1-cyclopentylsulfanyl-6-methylheptan-2-one?
The InChIKey is TWQXOTNOGXVIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-11(2)6-5-7-12(14)10-15-13-8-3-4-9-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 1-cyclopentylsulfanyl-6-methylheptan-2-one?
1-cyclopentylsulfanyl-6-methylheptan-2-one has a molecular weight of 228.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfanyl-6-methylheptan-2-one is sourced from PubChem (CID 83158089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).