4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one

C20H22OS — CID 10591071

IUPAC4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one
SMILESC=C(CSc1ccccc1)CC(CC(C)=O)c1ccccc1
InChIInChI=1S/C20H22OS/c1-16(15-22-20-11-7-4-8-12-20)13-19(14-17(2)21)18-9-5-3-6-10-18/h3-12,19H,1,13-15H2,2H3
InChIKeyHQPOAYYEIFBCBC-UHFFFAOYSA-N
MW310.46 g/mol
LogP5.49
Rot. Bonds8

About 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one

4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one (PubChem CID 10591071) has the molecular formula C20H22OS and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one.

Molecular Properties

Compound Name4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one
PubChem CID10591071
Molecular FormulaC20H22OS
Molecular Weight310.46 g/mol
Exact Mass310.14
IUPAC Name4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one
SMILESC=C(CSc1ccccc1)CC(CC(C)=O)c1ccccc1
InChIInChI=1S/C20H22OS/c1-16(15-22-20-11-7-4-8-12-20)13-19(14-17(2)21)18-9-5-3-6-10-18/h3-12,19H,1,13-15H2,2H3
InChIKeyHQPOAYYEIFBCBC-UHFFFAOYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
(3S)-N-(2-methylphenyl)-5-oxo-3-phenylhexanamide
CID 7026735
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
N-ethyl-N-(2-methylprop-2-enyl)-2-phenylsulfanylacetamide
CID 78762330
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
3-phenylpentanedioyl dichloride
CID 19103905
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one?
The IUPAC name of 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one (CID 10591071) is 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one.
What is the SMILES notation for 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one?
The canonical SMILES for 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one is C=C(CSc1ccccc1)CC(CC(C)=O)c1ccccc1.
What is the InChIKey of 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one?
The InChIKey is HQPOAYYEIFBCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22OS/c1-16(15-22-20-11-7-4-8-12-20)13-19(14-17(2)21)18-9-5-3-6-10-18/h3-12,19H,1,13-15H2,2H3.
What are the key properties of 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one?
4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one has a molecular weight of 310.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(phenylsulfanylmethyl)hept-6-en-2-one is sourced from PubChem (CID 10591071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).