4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one

C17H16O2S — CID 3570696

IUPAC4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
SMILESCC(=O)C(Sc1ccc(C)cc1)=C(O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-12-8-10-15(11-9-12)20-17(13(2)18)16(19)14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyIJJCCFXXXYOJBO-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.60
Rot. Bonds4

About 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one

4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one (PubChem CID 3570696) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
PubChem CID3570696
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
SMILESCC(=O)C(Sc1ccc(C)cc1)=C(O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-12-8-10-15(11-9-12)20-17(13(2)18)16(19)14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyIJJCCFXXXYOJBO-UHFFFAOYSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
CID 2267014
(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one
CID 10658218
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
benzoic acid;4-methylbenzoic acid
CID 71272637
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate
CID 12842076
S-(4-methylphenyl) 2-(2-phenylprop-1-enylideneamino)benzenecarbothioate
CID 101374814
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
CID 102467151
(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one
CID 46243033
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one?
The IUPAC name of 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one (CID 3570696) is 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one is CC(=O)C(Sc1ccc(C)cc1)=C(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one?
The InChIKey is IJJCCFXXXYOJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-12-8-10-15(11-9-12)20-17(13(2)18)16(19)14-6-4-3-5-7-14/h3-11,19H,1-2H3.
What are the key properties of 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one?
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one has a molecular weight of 284.38 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one is sourced from PubChem (CID 3570696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).