Home Other Building Blocks METHYL DL-2-ISOTHIOCYANATOBUTYRATE

METHYL DL-2-ISOTHIOCYANATOBUTYRATE

CAS No.:
68693-53-8
Catalog Number:
AG00FD7Q
Molecular Formula:
C6H9NO2S
Molecular Weight:
159.2062
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
1 week
United States
$135
- +
5g
98%
1 week
United States
$330
- +
Product Description
Catalog Number:
AG00FD7Q
Chemical Name:
METHYL DL-2-ISOTHIOCYANATOBUTYRATE
CAS Number:
68693-53-8
Molecular Formula:
C6H9NO2S
Molecular Weight:
159.2062
MDL Number:
MFCD00041109
IUPAC Name:
methyl 2-isothiocyanatobutanoate
InChI:
InChI=1S/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3
InChI Key:
JQEICALGZPXFNA-UHFFFAOYSA-N
SMILES:
CCC(C(=O)OC)N=C=S
Properties
Complexity:
163  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.035g/mol
Formal Charge:
0
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
159.203g/mol
Monoisotopic Mass:
159.035g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Properties