3-(4-methylphenyl)sulfanylcyclohexan-1-one

C13H16OS — CID 10900147

IUPAC3-(4-methylphenyl)sulfanylcyclohexan-1-one
SMILESCc1ccc(SC2CCCC(=O)C2)cc1
InChIInChI=1S/C13H16OS/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h5-8,13H,2-4,9H2,1H3
InChIKeyNDWGZZORJQCRJQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.60
Rot. Bonds2

About 3-(4-methylphenyl)sulfanylcyclohexan-1-one

3-(4-methylphenyl)sulfanylcyclohexan-1-one (PubChem CID 10900147) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanylcyclohexan-1-one
PubChem CID10900147
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name3-(4-methylphenyl)sulfanylcyclohexan-1-one
SMILESCc1ccc(SC2CCCC(=O)C2)cc1
InChIInChI=1S/C13H16OS/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h5-8,13H,2-4,9H2,1H3
InChIKeyNDWGZZORJQCRJQ-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanylcyclohexan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfanylcyclohexan-1-one (CID 10900147) is 3-(4-methylphenyl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfanylcyclohexan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfanylcyclohexan-1-one is Cc1ccc(SC2CCCC(=O)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanylcyclohexan-1-one?
The InChIKey is NDWGZZORJQCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-10-5-7-12(8-6-10)15-13-4-2-3-11(14)9-13/h5-8,13H,2-4,9H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanylcyclohexan-1-one?
3-(4-methylphenyl)sulfanylcyclohexan-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 10900147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).