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940881-02-7 molecular structure
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1-methyl-4-{[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanyl}benzene

ChemBase ID: 65143
Molecular Formular: C10H9F3S
Molecular Mass: 218.2386696
Monoisotopic Mass: 218.03770595
SMILES and InChIs

SMILES:
C(=C\C(F)(F)F)/Sc1ccc(cc1)C
Canonical SMILES:
FC(/C=C/Sc1ccc(cc1)C)(F)F
InChI:
InChI=1S/C10H9F3S/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13/h2-7H,1H3/b7-6+
InChIKey:
XUOIOTQFOOCXAQ-VOTSOKGWSA-N

Cite this record

CBID:65143 http://www.chembase.cn/molecule-65143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-{[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanyl}benzene
IUPAC Traditional name
1-methyl-4-{[(1E)-3,3,3-trifluoroprop-1-en-1-yl]sulfanyl}benzene
Synonyms
(ß-Trifluoromethyl)vinyl tolyl sulfide 85/15 E/Z
CAS Number
940881-02-7
MDL Number
MFCD17019255
PubChem SID
162030882
PubChem CID
16720496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070476 external link Add to cart Please log in.
Data Source Data ID
PubChem 16720496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.982582  LogD (pH = 7.4) 3.982582 
Log P 3.982582  Molar Refractivity 54.3973 cm3
Polarizability 19.621803 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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