2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one

C21H22OS — CID 14940837

IUPAC2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(/C=C/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H22OS/c22-20-14-8-7-13-19(20)21(23-18-11-5-2-6-12-18)16-15-17-9-3-1-4-10-17/h1-6,9-12,15-16,19,21H,7-8,13-14H2/b16-15+
InChIKeyRELUJTRRJAFZDY-FOCLMDBBSA-N
MW322.47 g/mol
LogP5.62
Rot. Bonds5

About 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one

2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one (PubChem CID 14940837) has the molecular formula C21H22OS and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one
PubChem CID14940837
Molecular FormulaC21H22OS
Molecular Weight322.47 g/mol
Exact Mass322.14
IUPAC Name2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(/C=C/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H22OS/c22-20-14-8-7-13-19(20)21(23-18-11-5-2-6-12-18)16-15-17-9-3-1-4-10-17/h1-6,9-12,15-16,19,21H,7-8,13-14H2/b16-15+
InChIKeyRELUJTRRJAFZDY-FOCLMDBBSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one?
The IUPAC name of 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one (CID 14940837) is 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one?
The canonical SMILES for 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one is O=C1CCCCC1C(/C=C/c1ccccc1)Sc1ccccc1.
What is the InChIKey of 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one?
The InChIKey is RELUJTRRJAFZDY-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H22OS/c22-20-14-8-7-13-19(20)21(23-18-11-5-2-6-12-18)16-15-17-9-3-1-4-10-17/h1-6,9-12,15-16,19,21H,7-8,13-14H2/b16-15+.
What are the key properties of 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one?
2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one has a molecular weight of 322.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenyl-1-phenylsulfanylprop-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 14940837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).