1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one

C18H18OS — CID 11514699

IUPAC1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
SMILESC=CCSC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18OS/c1-2-13-20-18(16-11-7-4-8-12-16)14-17(19)15-9-5-3-6-10-15/h2-12,18H,1,13-14H2
InChIKeyHEUZAWNNFUVXLY-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.92
Rot. Bonds7

About 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one

1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one (PubChem CID 11514699) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one.

Molecular Properties

Compound Name1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
PubChem CID11514699
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
SMILESC=CCSC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18OS/c1-2-13-20-18(16-11-7-4-8-12-16)14-17(19)15-9-5-3-6-10-15/h2-12,18H,1,13-14H2
InChIKeyHEUZAWNNFUVXLY-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.92
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

4-phenyl-4-prop-2-enylsulfanylbutan-2-one
CID 11458683
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
(2R)-2-phenyl-2-prop-2-enylsulfanylacetic acid
CID 67041690
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
CID 67041651
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
(3R)-1,3-diphenyl-3-(4-phenylphenyl)propan-1-one
CID 86338470
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate
CID 102294169
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one?
The IUPAC name of 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one (CID 11514699) is 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one.
What is the SMILES notation for 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one?
The canonical SMILES for 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one is C=CCSC(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one?
The InChIKey is HEUZAWNNFUVXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-2-13-20-18(16-11-7-4-8-12-16)14-17(19)15-9-5-3-6-10-15/h2-12,18H,1,13-14H2.
What are the key properties of 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one?
1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one has a molecular weight of 282.41 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one is sourced from PubChem (CID 11514699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).