3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one

C20H22OS2 — CID 13153796

IUPAC3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
SMILESCC(Sc1ccccc1)(Sc1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C20H22OS2/c1-20(16-9-8-10-17(21)15-16,22-18-11-4-2-5-12-18)23-19-13-6-3-7-14-19/h2-7,11-14,16H,8-10,15H2,1H3
InChIKeyDHAICVFSPJOSSE-UHFFFAOYSA-N
MW342.53 g/mol
LogP6.05
Rot. Bonds5

About 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one

3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one (PubChem CID 13153796) has the molecular formula C20H22OS2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
PubChem CID13153796
Molecular FormulaC20H22OS2
Molecular Weight342.53 g/mol
Exact Mass342.11
IUPAC Name3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
SMILESCC(Sc1ccccc1)(Sc1ccccc1)C1CCCC(=O)C1
InChIInChI=1S/C20H22OS2/c1-20(16-9-8-10-17(21)15-16,22-18-11-4-2-5-12-18)23-19-13-6-3-7-14-19/h2-7,11-14,16H,8-10,15H2,1H3
InChIKeyDHAICVFSPJOSSE-UHFFFAOYSA-N
XLogP6.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 56.05
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

1-Phenylsulfanylbicyclo[3.3.1]nonan-3-one
CID 12453115
3-(Tris(phenylthio)methyl)cyclohexanone
CID 329223
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
2-Ethyl-4-isobutyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008253
6-Butyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008268
S-phenyl cyclohexanecarbothioate
CID 10900146
S-Phenyl phenylethanethioate
CID 562368
S-Phenyl 3-phenylpropanethioate
CID 570502
4-(4-Methylphenyl)sulfanyl-4-phenylbutan-2-one
CID 3127839
1-Phenyl-3-phenylsulfanylpropan-2-one
CID 12727405
4-(t-Butyl)-2-phenylthiocyclohexanone
CID 13202672

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
The IUPAC name of 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one (CID 13153796) is 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one is CC(Sc1ccccc1)(Sc1ccccc1)C1CCCC(=O)C1.
What is the InChIKey of 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
The InChIKey is DHAICVFSPJOSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22OS2/c1-20(16-9-8-10-17(21)15-16,22-18-11-4-2-5-12-18)23-19-13-6-3-7-14-19/h2-7,11-14,16H,8-10,15H2,1H3.
What are the key properties of 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one has a molecular weight of 342.53 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-bis(phenylsulfanyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 13153796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).