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918107-72-9 | 3(2H)-Isothiazolone, 2-[[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl]-
CAS No: 918107-72-9 Catalog No: AG006LOG MDL No:
Product Description
Catalog Number:
AG006LOG
Chemical Name:
3(2H)-Isothiazolone, 2-[[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl]-
CAS Number:
918107-72-9
Molecular Formula:
C12H9N3OS2
Molecular Weight:
275.3494
IUPAC Name:
2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,2-thiazol-3-one
InChI:
InChI=1S/C12H9N3OS2/c16-12-5-6-18-15(12)7-9-1-3-10(4-2-9)11-8-17-14-13-11/h1-6,8H,7H2
InChI Key:
TWDBNOOJEQJOKC-UHFFFAOYSA-N
SMILES:
O=c1ccsn1Cc1ccc(cc1)c1csnn1
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.019g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
275.344g/mol
Monoisotopic Mass:
275.019g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
99.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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