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113642-56-1 | 1,3,4-Thiadiazole, 2-phenyl-5-[(phenylmethyl)sulfonyl]-
CAS No: 113642-56-1 Catalog No: AG000978 MDL No:
Product Description
Catalog Number:
AG000978
Chemical Name:
1,3,4-Thiadiazole, 2-phenyl-5-[(phenylmethyl)sulfonyl]-
CAS Number:
113642-56-1
Molecular Formula:
C15H12N2O2S2
Molecular Weight:
316.3980
IUPAC Name:
2-benzylsulfonyl-5-phenyl-1,3,4-thiadiazole
InChI:
InChI=1S/C15H12N2O2S2/c18-21(19,11-12-7-3-1-4-8-12)15-17-16-14(20-15)13-9-5-2-6-10-13/h1-10H,11H2
InChI Key:
KRYTYGKKYAPNJY-UHFFFAOYSA-N
SMILES:
O=S(=O)(c1nnc(s1)c1ccccc1)Cc1ccccc1
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.034g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.393g/mol
Monoisotopic Mass:
316.034g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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