Home > Compound List > Compound details
71037-08-6 molecular structure
click picture or here to close

2-(butylsulfanyl)acetonitrile

ChemBase ID: 295810
Molecular Formular: C6H11NS
Molecular Mass: 129.22324
Monoisotopic Mass: 129.06122036
SMILES and InChIs

SMILES:
CCCCSCC#N
Canonical SMILES:
CCCCSCC#N
InChI:
InChI=1S/C6H11NS/c1-2-3-5-8-6-4-7/h2-3,5-6H2,1H3
InChIKey:
LRMUBLYDYGZCDR-UHFFFAOYSA-N

Cite this record

CBID:295810 http://www.chembase.cn/molecule-295810.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(butylsulfanyl)acetonitrile
IUPAC Traditional name
2-(butylsulfanyl)acetonitrile
Synonyms
n-(Butylthio)acetonitrile
正(丁基硫)乙腈
CAS Number
71037-08-6
MDL Number
MFCD00041458
Beilstein Number
4174357
PubChem SID
180681341
PubChem CID
7567852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
B22336 external link Add to cart Please log in.
Data Source Data ID
PubChem 7567852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6682988  LogD (pH = 7.4) 1.6682988 
Log P 1.6682988  Molar Refractivity 38.026 cm3
Polarizability 14.688579 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
134-135°C/40mm expand Show data source
Refractive Index
1.4720 expand Show data source
UN Number
UN3276 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
23-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H332 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P304+P340-P322-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle