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15884-65-8 | 1,3-BENZODIOXOLE-5-CARBOTHIOAMIDE
CAS No: 15884-65-8 Catalog No: AG001QXC MDL No:MFCD02677739
Product Description
Catalog Number:
AG001QXC
Chemical Name:
1,3-BENZODIOXOLE-5-CARBOTHIOAMIDE
CAS Number:
15884-65-8
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
MDL Number:
MFCD02677739
IUPAC Name:
1,3-benzodioxole-5-carbothioamide
InChI:
InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)
InChI Key:
YHXXBQMLJHUUJU-UHFFFAOYSA-N
SMILES:
NC(=S)c1ccc2c(c1)OCO2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.02g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.209g/mol
Monoisotopic Mass:
181.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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