2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one

C20H22OS2 — CID 14967693

IUPAC2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22OS2/c21-19-14-8-7-9-16(19)15-20(22-17-10-3-1-4-11-17)23-18-12-5-2-6-13-18/h1-6,10-13,16,20H,7-9,14-15H2
InChIKeyCRTDHFBUQYEGHK-UHFFFAOYSA-N
MW342.53 g/mol
LogP6.05
Rot. Bonds6

About 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one

2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one (PubChem CID 14967693) has the molecular formula C20H22OS2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
PubChem CID14967693
Molecular FormulaC20H22OS2
Molecular Weight342.53 g/mol
Exact Mass342.11
IUPAC Name2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22OS2/c21-19-14-8-7-9-16(19)15-20(22-17-10-3-1-4-11-17)23-18-12-5-2-6-13-18/h1-6,10-13,16,20H,7-9,14-15H2
InChIKeyCRTDHFBUQYEGHK-UHFFFAOYSA-N
XLogP6.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

2-(2-hydroxypropyl)cyclohexan-1-one
CID 15557851
2-(anilinomethyl)cyclohexan-1-one
CID 5124941
2-(5-chloro-1-phenylsulfanylpentyl)cyclopentan-1-one
CID 13382699
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
(2R)-2-[[(1R)-2-oxocyclohexyl]methyl]cyclohexan-1-one
CID 915648
2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
2-[[(2-hydroxy-2-phenylethyl)amino]methyl]cyclohexan-1-one
CID 110176156
2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
CID 10824211
trans-(2S,3S)-3-methyl-2-(phenylsulfanylmethyl)cycloheptan-1-one
CID 10377343
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
The IUPAC name of 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one (CID 14967693) is 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one is O=C1CCCCC1CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
The InChIKey is CRTDHFBUQYEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22OS2/c21-19-14-8-7-9-16(19)15-20(22-17-10-3-1-4-11-17)23-18-12-5-2-6-13-18/h1-6,10-13,16,20H,7-9,14-15H2.
What are the key properties of 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one?
2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one has a molecular weight of 342.53 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(phenylsulfanyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 14967693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).