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4404-51-7,MFCD00060414
Catalog No.:AA003HM6
4404-51-7 | 2-METHYLBUTYL ISOTHIOCYANATE
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1g
>95%
3 weeks  
$143.00
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Technical Information
Catalog Number:
AA003HM6
Chemical Name:
2-METHYLBUTYL ISOTHIOCYANATE
CAS Number:
4404-51-7
Molecular Formula:
C6H11NS
Molecular Weight:
129.2232
MDL Number:
MFCD00060414
IUPAC Name:
1-isothiocyanato-2-methylbutane
InChI:
InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3
InChI Key:
MKWQGOSIKKPMLW-UHFFFAOYSA-N
SMILES:
CC(CC)CN=C=S
Properties
Computed Properties
 
Complexity:
94.7  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
129.061g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
129.221g/mol
Monoisotopic Mass:
129.061g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
2-Methylbutyl isothiocyanate 
4404-51-7 
CTK4I7952 
KS-00002BIZ 
1-Isothiocyanato-2-methylbutane # 
Butane,1-isothiocyanato-2-methyl- 
STR04869 
3700AE 
MFCD00060414 
SBB085743 
AKOS009157805 
DB-021380 
1-Isothiocyanato-2-methylbutane 
TR-017028 
FT-0613023 
I09-2553 
4736-57-6 
C6H11NS 
CID138225 
ZINC02169696 
2-METHYLBUTylisoTHIOCYANATE 
MKWQGOSIKKPMLW-UHFFFAOYSA-N 
ACMC-1AOLW 
AC1L3CCG 
2-Methylbutylisothiocyanat 
2-methylbutanisothiocyanate 
SCHEMBL3123999 
Literature
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