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112923-20-3 | Carbonothioic acid,S-2-benzothiazolyl ester (9CI)
CAS No: 112923-20-3 Catalog No: AG0078NB MDL No:
Product Description
Catalog Number:
AG0078NB
Chemical Name:
Carbonothioic acid,S-2-benzothiazolyl ester (9CI)
CAS Number:
112923-20-3
Molecular Formula:
C8H5NO2S2
Molecular Weight:
211.2608
IUPAC Name:
1,3-benzothiazol-2-ylsulfanylformic acid
InChI:
InChI=1S/C8H5NO2S2/c10-8(11)13-7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H,10,11)
InChI Key:
XHXLYXHYWOQCNJ-UHFFFAOYSA-N
SMILES:
OC(=O)Sc1nc2c(s1)cccc2
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.976g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.253g/mol
Monoisotopic Mass:
210.976g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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