6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one

C17H18O2S — CID 135196567

IUPAC6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one
SMILESC=CC1=C(/C=C(\C)SCc2ccccc2)OCCC1=O
InChIInChI=1S/C17H18O2S/c1-3-15-16(18)9-10-19-17(15)11-13(2)20-12-14-7-5-4-6-8-14/h3-8,11H,1,9-10,12H2,2H3/b13-11+
InChIKeyCSJCVCRVFZFDEL-ACCUITESSA-N
MW286.40 g/mol
LogP4.25
Rot. Bonds5

About 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one

6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one (PubChem CID 135196567) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one
PubChem CID135196567
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one
SMILESC=CC1=C(/C=C(\C)SCc2ccccc2)OCCC1=O
InChIInChI=1S/C17H18O2S/c1-3-15-16(18)9-10-19-17(15)11-13(2)20-12-14-7-5-4-6-8-14/h3-8,11H,1,9-10,12H2,2H3/b13-11+
InChIKeyCSJCVCRVFZFDEL-ACCUITESSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Isopropoxy(2-oxo-4-phenyl-7,8-dihydro-2H,6H-1,5-dithiocin-3-yl)methylene)-3-phenyl-2-propenyl acetate
CID 5469263
Diethyl 2-[benzylsulfanyl(ethoxy)methylidene]propanedioate
CID 12076992
5-acetyl-6-methylsulfanyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-4-one
CID 42624795
1-(6-Phenyl-2,3-dihydro-1,4-oxathiin-5-yl)ethanone
CID 134878384
1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate
CID 135007414
[(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium
CID 162412134
Ethyl 6-(4-methylphenyl)-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684433
Ethyl 6-tert-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164684439
Ethyl 4-oxo-2,6-diphenylthiopyran-3-carboxylate
CID 164686107
Ethyl 6-butyl-4-oxo-2-phenylthiopyran-3-carboxylate
CID 164686113
Ethyl 4-oxo-2-phenyl-6-propylthiopyran-3-carboxylate
CID 164686646
prop-2-enyl (2S)-2-methyl-3-oxo-2-(2-phenylethylsulfanyl)butanoate
CID 166445113

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one?
The IUPAC name of 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one (CID 135196567) is 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one?
The canonical SMILES for 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one is C=CC1=C(/C=C(\C)SCc2ccccc2)OCCC1=O.
What is the InChIKey of 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one?
The InChIKey is CSJCVCRVFZFDEL-ACCUITESSA-N. The full InChI is InChI=1S/C17H18O2S/c1-3-15-16(18)9-10-19-17(15)11-13(2)20-12-14-7-5-4-6-8-14/h3-8,11H,1,9-10,12H2,2H3/b13-11+.
What are the key properties of 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one?
6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one has a molecular weight of 286.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-benzylsulfanylprop-1-enyl]-5-ethenyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 135196567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).