(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one

C16H14OS — CID 175599085

IUPAC(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
SMILESO=C(/C=C/Sc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H14OS/c17-15(13-14-7-3-1-4-8-14)11-12-18-16-9-5-2-6-10-16/h1-12H,13H2/b12-11+
InChIKeyZHYDPLWQXALMPM-VAWYXSNFSA-N
MW254.35 g/mol
LogP4.10
Rot. Bonds5

About (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one

(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one (PubChem CID 175599085) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
PubChem CID175599085
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
SMILESO=C(/C=C/Sc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H14OS/c17-15(13-14-7-3-1-4-8-14)11-12-18-16-9-5-2-6-10-16/h1-12H,13H2/b12-11+
InChIKeyZHYDPLWQXALMPM-VAWYXSNFSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
3-phenylsulfanylprop-2-enoate
CID 4914453
1-imino-3-phenylpropan-2-one
CID 54129851
(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
CID 15721222
tris(2-phenylacetic acid);rhodium
CID 11168112
ethyl N-(3-phenylsulfanylprop-2-enoyl)carbamate
CID 69128190
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
(E)-4-methyl-1,5-diphenylpent-3-en-2-one
CID 12877597
(E)-4-[4-[(E)-4-oxo-1,5-diphenylpent-2-en-2-yl]phenyl]-1,5-diphenylpent-3-en-2-one
CID 155301097
1,3-diphenyl(213C)propan-2-one
CID 100945080
benzyl N-(4-methylphenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 140521534

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one?
The IUPAC name of (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one (CID 175599085) is (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one?
The canonical SMILES for (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one is O=C(/C=C/Sc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one?
The InChIKey is ZHYDPLWQXALMPM-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14OS/c17-15(13-14-7-3-1-4-8-14)11-12-18-16-9-5-2-6-10-16/h1-12H,13H2/b12-11+.
What are the key properties of (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one?
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one has a molecular weight of 254.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one is sourced from PubChem (CID 175599085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).