3-benzylsulfanylcyclohexan-1-one

C13H16OS — CID 11218295

IUPAC3-benzylsulfanylcyclohexan-1-one
SMILESO=C1CCCC(SCc2ccccc2)C1
InChIInChI=1S/C13H16OS/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyYYXFTEKRSDLAHP-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.43
Rot. Bonds3

About 3-benzylsulfanylcyclohexan-1-one

3-benzylsulfanylcyclohexan-1-one (PubChem CID 11218295) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-benzylsulfanylcyclohexan-1-one.

Molecular Properties

Compound Name3-benzylsulfanylcyclohexan-1-one
PubChem CID11218295
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name3-benzylsulfanylcyclohexan-1-one
SMILESO=C1CCCC(SCc2ccccc2)C1
InChIInChI=1S/C13H16OS/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyYYXFTEKRSDLAHP-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylcyclohexan-1-one?
The IUPAC name of 3-benzylsulfanylcyclohexan-1-one (CID 11218295) is 3-benzylsulfanylcyclohexan-1-one.
What is the SMILES notation for 3-benzylsulfanylcyclohexan-1-one?
The canonical SMILES for 3-benzylsulfanylcyclohexan-1-one is O=C1CCCC(SCc2ccccc2)C1.
What is the InChIKey of 3-benzylsulfanylcyclohexan-1-one?
The InChIKey is YYXFTEKRSDLAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2.
What are the key properties of 3-benzylsulfanylcyclohexan-1-one?
3-benzylsulfanylcyclohexan-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylcyclohexan-1-one is sourced from PubChem (CID 11218295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).