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3383-66-2 | 2-(BENZOTHIAZOL-2-YLSULFANYL)-PROPIONIC ACID
CAS No: 3383-66-2 Catalog No: AG00BZVG MDL No:MFCD00627566
Product Description
Catalog Number:
AG00BZVG
Chemical Name:
2-(BENZOTHIAZOL-2-YLSULFANYL)-PROPIONIC ACID
CAS Number:
3383-66-2
Molecular Formula:
C10H9NO2S2
Molecular Weight:
239.3140
MDL Number:
MFCD00627566
IUPAC Name:
2-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
InChI:
InChI=1S/C10H9NO2S2/c1-6(9(12)13)14-10-11-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13)
InChI Key:
ZRMKAMAPVMHSFW-UHFFFAOYSA-N
SMILES:
OC(=O)C(Sc1nc2c(s1)cccc2)C
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.007g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
239.307g/mol
Monoisotopic Mass:
239.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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