2-(3-phenylsulfanylpropyl)cyclohexan-1-one

C15H20OS — CID 12628199

IUPAC2-(3-phenylsulfanylpropyl)cyclohexan-1-one
SMILESO=C1CCCCC1CCCSc1ccccc1
InChIInChI=1S/C15H20OS/c16-15-11-5-4-7-13(15)8-6-12-17-14-9-2-1-3-10-14/h1-3,9-10,13H,4-8,11-12H2
InChIKeyCGJQSKUULUXOGJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.32
Rot. Bonds5

About 2-(3-phenylsulfanylpropyl)cyclohexan-1-one

2-(3-phenylsulfanylpropyl)cyclohexan-1-one (PubChem CID 12628199) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(3-phenylsulfanylpropyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(3-phenylsulfanylpropyl)cyclohexan-1-one
PubChem CID12628199
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name2-(3-phenylsulfanylpropyl)cyclohexan-1-one
SMILESO=C1CCCCC1CCCSc1ccccc1
InChIInChI=1S/C15H20OS/c16-15-11-5-4-7-13(15)8-6-12-17-14-9-2-1-3-10-14/h1-3,9-10,13H,4-8,11-12H2
InChIKeyCGJQSKUULUXOGJ-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Phenylsulfanylbicyclo[3.3.1]nonan-3-one
CID 12453115
1-Phenyl-3-(phenylthio)-2-propen-1-one
CID 870755
Phenacyl phenyl sulfide
CID 85338
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695
1-Phenyl-2-phenylsulfanylpropan-1-one
CID 3405182
2,3-Dihydro-1-benzothiepin-4(5H)-one
CID 12371621
2-[(Phenylsulfonyl)methyl]-1,3-cyclohexanedione
CID 1486429
2-(Phenylthio)cyclododecanone
CID 317517
3-(Tris(phenylthio)methyl)cyclohexanone
CID 329223
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
1-[4-(Methylsulfanyl)phenyl]propan-2-one
CID 13457708

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylsulfanylpropyl)cyclohexan-1-one?
The IUPAC name of 2-(3-phenylsulfanylpropyl)cyclohexan-1-one (CID 12628199) is 2-(3-phenylsulfanylpropyl)cyclohexan-1-one.
What is the SMILES notation for 2-(3-phenylsulfanylpropyl)cyclohexan-1-one?
The canonical SMILES for 2-(3-phenylsulfanylpropyl)cyclohexan-1-one is O=C1CCCCC1CCCSc1ccccc1.
What is the InChIKey of 2-(3-phenylsulfanylpropyl)cyclohexan-1-one?
The InChIKey is CGJQSKUULUXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c16-15-11-5-4-7-13(15)8-6-12-17-14-9-2-1-3-10-14/h1-3,9-10,13H,4-8,11-12H2.
What are the key properties of 2-(3-phenylsulfanylpropyl)cyclohexan-1-one?
2-(3-phenylsulfanylpropyl)cyclohexan-1-one has a molecular weight of 248.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylsulfanylpropyl)cyclohexan-1-one is sourced from PubChem (CID 12628199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).