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Home > Nitro Compounds > 81797-90-2
81797-90-2 | Carbamodithioic acid, (6-nitro-2-benzothiazolyl)-, ethyl ester
CAS No: 81797-90-2 Catalog No: AG0050M7 MDL No:
Product Description
Catalog Number:
AG0050M7
Chemical Name:
Carbamodithioic acid, (6-nitro-2-benzothiazolyl)-, ethyl ester
CAS Number:
81797-90-2
Molecular Formula:
C10H9N3O2S3
Molecular Weight:
299.3924
IUPAC Name:
ethyl N-(6-nitro-1,3-benzothiazol-2-yl)carbamodithioate
InChI:
InChI=1S/C10H9N3O2S3/c1-2-17-10(16)12-9-11-7-4-3-6(13(14)15)5-8(7)18-9/h3-5H,2H2,1H3,(H,11,12,16)
InChI Key:
ZZYHGLPBNQWDPE-UHFFFAOYSA-N
SMILES:
CCSC(=S)Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
Properties
Complexity:
337
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.986g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.381g/mol
Monoisotopic Mass:
298.986g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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