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5780-36-9 molecular structure
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2-(methylsulfanyl)thiophene

ChemBase ID: 88573
Molecular Formular: C5H6S2
Molecular Mass: 130.23114
Monoisotopic Mass: 129.99109219
SMILES and InChIs

SMILES:
s1c(ccc1)SC
Canonical SMILES:
CSc1cccs1
InChI:
InChI=1S/C5H6S2/c1-6-5-3-2-4-7-5/h2-4H,1H3
InChIKey:
ZLSMPEVZXWDWEK-UHFFFAOYSA-N

Cite this record

CBID:88573 http://www.chembase.cn/molecule-88573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)thiophene
IUPAC Traditional name
2-(methylsulfanyl)thiophene
Synonyms
2-(Methylthio)thiophene
2-(Methylmercapto)thiophene
Methyl 2-thienyl sulfide
2-(Methylthio)thiophene
2-(甲基硫代)噻吩
CAS Number
5780-36-9
MDL Number
MFCD00052382
Beilstein Number
106272
PubChem SID
162075499
PubChem CID
79844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.547901  LogD (pH = 7.4) 2.547901 
Log P 2.547901  Molar Refractivity 35.0826 cm3
Polarizability 13.876011 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
82-84°C/15mm expand Show data source
82-84°C/15mm expand Show data source
Refractive Index
1.5960 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN3334 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
36/37 expand Show data source
Safety Statements
23-26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305+P351+P338-P304+P340-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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