3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one

C20H30OS2Si — CID 86210677

IUPAC3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one
SMILESCCCSC1(SCCC)CC(c2ccccc2)=C([Si](C)(C)C)C1=O
InChIInChI=1S/C20H30OS2Si/c1-6-13-22-20(23-14-7-2)15-17(16-11-9-8-10-12-16)18(19(20)21)24(3,4)5/h8-12H,6-7,13-15H2,1-5H3
InChIKeyGVKAFJCMMKVWKS-UHFFFAOYSA-N
MW378.68 g/mol
LogP6.27
Rot. Bonds8

About 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one

3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one (PubChem CID 86210677) has the molecular formula C20H30OS2Si and a molecular weight of 378.68 g/mol. Its IUPAC name is 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one
PubChem CID86210677
Molecular FormulaC20H30OS2Si
Molecular Weight378.68 g/mol
Exact Mass378.15
IUPAC Name3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one
SMILESCCCSC1(SCCC)CC(c2ccccc2)=C([Si](C)(C)C)C1=O
InChIInChI=1S/C20H30OS2Si/c1-6-13-22-20(23-14-7-2)15-17(16-11-9-8-10-12-16)18(19(20)21)24(3,4)5/h8-12H,6-7,13-15H2,1-5H3
InChIKeyGVKAFJCMMKVWKS-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.68
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-Tert-butylsulfanylethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 2806060
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CID 51351480
(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54586065
4H-Thiopyran-4-one, tetrahydro-2,2-dimethyl-6-phenyl-
CID 6421978
2-(4-Fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
CID 164666712
2-(5-Fluoropentan-2-ylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
CID 164666713
6-(3,3-Dimethyl-2-oxobutyl)sulfanyl-2-phenyl-2,3-dihydrothiopyran-4-one
CID 2820596
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CID 6421990
2-(1,3-Dithiolan-2-yl)-1-phenylpropan-1-one
CID 12726730
Octylthio-methylacetophenone
CID 49788009
4-Phenyl-1-(3-sulfanylpropylsulfanyl)butan-2-one
CID 101504488
(4R)-4-benzylsulfanylnonan-2-one
CID 101791298

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one?
The IUPAC name of 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one (CID 86210677) is 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one.
What is the SMILES notation for 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one?
The canonical SMILES for 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one is CCCSC1(SCCC)CC(c2ccccc2)=C([Si](C)(C)C)C1=O.
What is the InChIKey of 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one?
The InChIKey is GVKAFJCMMKVWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30OS2Si/c1-6-13-22-20(23-14-7-2)15-17(16-11-9-8-10-12-16)18(19(20)21)24(3,4)5/h8-12H,6-7,13-15H2,1-5H3.
What are the key properties of 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one?
3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one has a molecular weight of 378.68 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5,5-bis(propylsulfanyl)-2-trimethylsilylcyclopent-2-en-1-one is sourced from PubChem (CID 86210677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).