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95154-01-1 | Butanedioic acid, (2-benzothiazolylthio)-
CAS No: 95154-01-1 Catalog No: AG00IIRO MDL No:MFCD00134692
Product Description
Catalog Number:
AG00IIRO
Chemical Name:
Butanedioic acid, (2-benzothiazolylthio)-
CAS Number:
95154-01-1
Molecular Formula:
C11H9NO4S2
Molecular Weight:
283.3235
MDL Number:
MFCD00134692
IUPAC Name:
2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
InChI:
InChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)
InChI Key:
KRDSXENYLDIORL-UHFFFAOYSA-N
SMILES:
OC(=O)CC(C(=O)O)Sc1nc2c(s1)cccc2
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.997g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
283.316g/mol
Monoisotopic Mass:
282.997g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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