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21055-37-8 | Acetic acid, 2-isothiocyanato-, methyl ester
CAS No: 21055-37-8 Catalog No: AG002KUY MDL No:MFCD00041119
Product Description
Catalog Number:
AG002KUY
Chemical Name:
Acetic acid, 2-isothiocyanato-, methyl ester
CAS Number:
21055-37-8
Molecular Formula:
C4H5NO2S
Molecular Weight:
131.1530
MDL Number:
MFCD00041119
IUPAC Name:
methyl 2-isothiocyanatoacetate
InChI:
InChI=1S/C4H5NO2S/c1-7-4(6)2-5-3-8/h2H2,1H3
InChI Key:
GOWGDPFDGIPFIK-UHFFFAOYSA-N
SMILES:
COC(=O)CN=C=S
NSC Number:
218418
Properties
Complexity:
128
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
131.004g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
131.149g/mol
Monoisotopic Mass:
131.004g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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