(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one

C16H14O2S — CID 2267014

IUPAC(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
SMILESCC(=O)/C(Sc1ccccc1)=C(/O)c1ccccc1
InChIInChI=1S/C16H14O2S/c1-12(17)16(19-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,18H,1H3/b16-15-
InChIKeyOWZVKDRDIWPROT-NXVVXOECSA-N
MW270.35 g/mol
LogP4.29
Rot. Bonds4

About (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one

(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one (PubChem CID 2267014) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
PubChem CID2267014
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
SMILESCC(=O)/C(Sc1ccccc1)=C(/O)c1ccccc1
InChIInChI=1S/C16H14O2S/c1-12(17)16(19-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,18H,1H3/b16-15-
InChIKeyOWZVKDRDIWPROT-NXVVXOECSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.29
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

4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
4-oxo-3-phenylsulfanylpent-2-enoic acid
CID 152768255
phenyl 2-oxopropanimidothioate
CID 91715489
S-phenyl 2-methylidene-3-phenylbut-3-enethioate
CID 10801726
(E)-1-phenyl-2-phenylsulfanylpent-2-en-1-one
CID 11254187
S-phenyl 4-propylbenzenecarbothioate
CID 139896746
(4-diphenylphosphoryl-3-phenylsulfanylpenta-2,4-dien-2-yl)benzene
CID 138984122
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one (CID 2267014) is (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one is CC(=O)/C(Sc1ccccc1)=C(/O)c1ccccc1.
What is the InChIKey of (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one?
The InChIKey is OWZVKDRDIWPROT-NXVVXOECSA-N. The full InChI is InChI=1S/C16H14O2S/c1-12(17)16(19-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,18H,1H3/b16-15-.
What are the key properties of (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one?
(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one has a molecular weight of 270.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one is sourced from PubChem (CID 2267014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).