2,2-bis(phenylsulfanyl)cyclohexan-1-one

C18H18OS2 — CID 15577924

IUPAC2,2-bis(phenylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18OS2/c19-17-13-7-8-14-18(17,20-15-9-3-1-4-10-15)21-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyNGJYALJUDFNTFV-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.41
Rot. Bonds4

About 2,2-bis(phenylsulfanyl)cyclohexan-1-one

2,2-bis(phenylsulfanyl)cyclohexan-1-one (PubChem CID 15577924) has the molecular formula C18H18OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2,2-bis(phenylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,2-bis(phenylsulfanyl)cyclohexan-1-one
PubChem CID15577924
Molecular FormulaC18H18OS2
Molecular Weight314.48 g/mol
Exact Mass314.08
IUPAC Name2,2-bis(phenylsulfanyl)cyclohexan-1-one
SMILESO=C1CCCCC1(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18OS2/c19-17-13-7-8-14-18(17,20-15-9-3-1-4-10-15)21-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
InChIKeyNGJYALJUDFNTFV-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione
CID 10979514
1-hydroxy-5-phenylsulfanylspiro[5.5]undecan-11-one
CID 12555690
(6S)-6-phenylsulfanyl-1-azabicyclo[4.3.1]decan-10-one
CID 102483752
(2R)-2-(methylamino)-2-phenylcyclohexan-1-one
CID 94478337
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
2-(1-phenylsulfanylcyclopropyl)cyclobutan-1-one
CID 134987716
2-phenylspiro[2.5]octan-8-one
CID 14952236
ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
CID 177427395
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
2-bromo-2-[bromo(phenyl)methyl]cyclohexan-1-one
CID 15252359
(6S,11S)-11-phenylspiro[5.5]undecan-5-one
CID 102210888
2-(methylamino)-2-phenylcyclohexan-1-one;hydrochloride
CID 18705340

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The IUPAC name of 2,2-bis(phenylsulfanyl)cyclohexan-1-one (CID 15577924) is 2,2-bis(phenylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 2,2-bis(phenylsulfanyl)cyclohexan-1-one is O=C1CCCCC1(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 2,2-bis(phenylsulfanyl)cyclohexan-1-one?
The InChIKey is NGJYALJUDFNTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2/c19-17-13-7-8-14-18(17,20-15-9-3-1-4-10-15)21-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2.
What are the key properties of 2,2-bis(phenylsulfanyl)cyclohexan-1-one?
2,2-bis(phenylsulfanyl)cyclohexan-1-one has a molecular weight of 314.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(phenylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 15577924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).