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21055-39-0 | Propanoic acid, 2-isothiocyanato-, methyl ester
CAS No: 21055-39-0 Catalog No: AG002KVQ MDL No:MFCD01632597
Product Description
Catalog Number:
AG002KVQ
Chemical Name:
Propanoic acid, 2-isothiocyanato-, methyl ester
CAS Number:
21055-39-0
Molecular Formula:
C5H7NO2S
Molecular Weight:
145.1796
MDL Number:
MFCD01632597
IUPAC Name:
methyl 2-isothiocyanatopropanoate
InChI:
InChI=1S/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3
InChI Key:
LFRBLTIOKKCLSD-UHFFFAOYSA-N
SMILES:
CC(C(=O)OC)N=C=S
Properties
Complexity:
151
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
145.02g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
145.176g/mol
Monoisotopic Mass:
145.02g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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