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126637-07-8 | 3-Thiophenecarboxylic acid, 2-isothiocyanato-, methyl ester
CAS No: 126637-07-8 Catalog No: AG000T0W MDL No:MFCD03001298
Product Description
Catalog Number:
AG000T0W
Chemical Name:
3-Thiophenecarboxylic acid, 2-isothiocyanato-, methyl ester
CAS Number:
126637-07-8
Molecular Formula:
C7H5NO2S2
Molecular Weight:
199.2501
MDL Number:
MFCD03001298
IUPAC Name:
methyl 2-isothiocyanatothiophene-3-carboxylate
InChI:
InChI=1S/C7H5NO2S2/c1-10-7(9)5-2-3-12-6(5)8-4-11/h2-3H,1H3
InChI Key:
YTIYSXJOPAFQPW-UHFFFAOYSA-N
SMILES:
S=C=Nc1sccc1C(=O)OC
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.976g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.242g/mol
Monoisotopic Mass:
198.976g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
99A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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