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76047-52-4 molecular structure
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2-[(phenylsulfanyl)methyl]cyclopent-2-en-1-one

ChemBase ID: 149497
Molecular Formular: C12H12OS
Molecular Mass: 204.28808
Monoisotopic Mass: 204.060886
SMILES and InChIs

SMILES:
c1ccc(cc1)SCC1=CCCC1=O
Canonical SMILES:
O=C1CCC=C1CSc1ccccc1
InChI:
InChI=1S/C12H12OS/c13-12-8-4-5-10(12)9-14-11-6-2-1-3-7-11/h1-3,5-7H,4,8-9H2
InChIKey:
HUDFUXLPNGIURP-UHFFFAOYSA-N

Cite this record

CBID:149497 http://www.chembase.cn/molecule-149497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(phenylsulfanyl)methyl]cyclopent-2-en-1-one
IUPAC Traditional name
2-[(phenylsulfanyl)methyl]cyclopent-2-en-1-one
Synonyms
2-[(Phenylthio)methyl]-2-cyclopenten-1-one
2-[(苯基硫醇)甲基]-2-环戊烯-1-酮
CAS Number
76047-52-4
MDL Number
MFCD00012276
PubChem SID
24858467
162243662
PubChem CID
549165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
305987 external link Add to cart Please log in.
Data Source Data ID
PubChem 549165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1724906  LogD (pH = 7.4) 3.1724906 
Log P 3.1724906  Molar Refractivity 61.4763 cm3
Polarizability 23.538145 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
145-150 °C/0.8 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.17 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.6088(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
C6H5SCH2C5H5(=O) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 305987 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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