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918107-62-7 | 3(2H)-Isothiazolone, 2-(benzo[b]thien-3-ylmethyl)-
CAS No: 918107-62-7 Catalog No: AG006LOM MDL No:
Product Description
Catalog Number:
AG006LOM
Chemical Name:
3(2H)-Isothiazolone, 2-(benzo[b]thien-3-ylmethyl)-
CAS Number:
918107-62-7
Molecular Formula:
C12H9NOS2
Molecular Weight:
247.3360
IUPAC Name:
2-(1-benzothiophen-3-ylmethyl)-1,2-thiazol-3-one
InChI:
InChI=1S/C12H9NOS2/c14-12-5-6-16-13(12)7-9-8-15-11-4-2-1-3-10(9)11/h1-6,8H,7H2
InChI Key:
JIVKGUYERSSTSO-UHFFFAOYSA-N
SMILES:
O=c1ccsn1Cc1csc2c1cccc2
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.013g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.33g/mol
Monoisotopic Mass:
247.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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