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3988-77-0 molecular structure
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3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one

ChemBase ID: 79659
Molecular Formular: C13H10OS
Molecular Mass: 214.2829
Monoisotopic Mass: 214.04523594
SMILES and InChIs

SMILES:
s1c(ccc1)C(=O)/C=C/c1ccccc1
Canonical SMILES:
O=C(c1cccs1)/C=C/c1ccccc1
InChI:
InChI=1S/C13H10OS/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H
InChIKey:
DDNPADUKGZMCHV-UHFFFAOYSA-N

Cite this record

CBID:79659 http://www.chembase.cn/molecule-79659.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
IUPAC Traditional name
3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
Synonyms
2-(Cinnamoyl)thiophene
3-Phenyl-1-(thien-2-yl)prop-2-en-1-one
CAS Number
3988-77-0
MDL Number
MFCD00059742
PubChem SID
162044422
PubChem CID
5702653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5702653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.746021  H Acceptors
H Donor LogD (pH = 5.5) 3.8032067 
LogD (pH = 7.4) 3.8032067  Log P 3.8032067 
Molar Refractivity 63.7669 cm3 Polarizability 24.001709 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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