3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one

C19H20OS2 — CID 10806197

IUPAC3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC(C(Sc2ccccc2)Sc2ccccc2)C1
InChIInChI=1S/C19H20OS2/c20-16-9-7-8-15(14-16)19(21-17-10-3-1-4-11-17)22-18-12-5-2-6-13-18/h1-6,10-13,15,19H,7-9,14H2
InChIKeyIZQKFKRKJCOCHJ-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.66
Rot. Bonds5

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

3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one (PubChem CID 10806197) has the molecular formula C19H20OS2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one
PubChem CID10806197
Molecular FormulaC19H20OS2
Molecular Weight328.50 g/mol
Exact Mass328.10
IUPAC Name3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC(C(Sc2ccccc2)Sc2ccccc2)C1
InChIInChI=1S/C19H20OS2/c20-16-9-7-8-15(14-16)19(21-17-10-3-1-4-11-17)22-18-12-5-2-6-13-18/h1-6,10-13,15,19H,7-9,14H2
InChIKeyIZQKFKRKJCOCHJ-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.66
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
(E)-1-phenyl-5-phenylsulfanylpent-1-en-3-one
CID 12842168
S-phenyl cyclohexanecarbothioate
CID 10900146
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
2-[(4-Methylphenyl)sulfanyl]cyclohexan-1-one
CID 13718922
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-one
CID 101477173
4-Phenyl-5,5,5-tris(phenylsulfanyl)pentan-2-one
CID 329231
2-(2,2-Bis-benzenesulfonyl-ethyl)-cyclopentanone
CID 555498
Cyclohexanone, 2-[2,2-bis(phenylsulfonyl)ethyl]-
CID 555540

Frequently Asked Questions

What is the IUPAC name of 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one?
The IUPAC name of 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one (CID 10806197) is 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one?
The canonical SMILES for 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one is O=C1CCCC(C(Sc2ccccc2)Sc2ccccc2)C1.
What is the InChIKey of 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one?
The InChIKey is IZQKFKRKJCOCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS2/c20-16-9-7-8-15(14-16)19(21-17-10-3-1-4-11-17)22-18-12-5-2-6-13-18/h1-6,10-13,15,19H,7-9,14H2.
What are the key properties of 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one?
3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one has a molecular weight of 328.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(phenylsulfanyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 10806197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).