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72679-97-1 | 2(3H)-Benzothiazolone,3-(hydroxymethyl)-
CAS No: 72679-97-1 Catalog No: AG005Q5F MDL No:
Product Description
Catalog Number:
AG005Q5F
Chemical Name:
2(3H)-Benzothiazolone,3-(hydroxymethyl)-
CAS Number:
72679-97-1
Molecular Formula:
C8H7NO2S
Molecular Weight:
181.2117
IUPAC Name:
3-(hydroxymethyl)-1,3-benzothiazol-2-one
InChI:
InChI=1S/C8H7NO2S/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h1-4,10H,5H2
InChI Key:
QGEJJONTBKAEKC-UHFFFAOYSA-N
SMILES:
OCn1c(=O)sc2c1cccc2
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:
65.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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