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85103-31-7 | 5-BENZYL-1,3,4-THIADIAZOLE-2-THIOL
CAS No: 85103-31-7 Catalog No: AG004XJU MDL No:
Product Description
Catalog Number:
AG004XJU
Chemical Name:
5-BENZYL-1,3,4-THIADIAZOLE-2-THIOL
CAS Number:
85103-31-7
Molecular Formula:
C9H8N2S2
Molecular Weight:
208.3032
IUPAC Name:
5-benzyl-3H-1,3,4-thiadiazole-2-thione
InChI:
InChI=1S/C9H8N2S2/c12-9-11-10-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChI Key:
KKZAOQAHLBXTLJ-UHFFFAOYSA-N
SMILES:
Sc1nnc(s1)Cc1ccccc1
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.013g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
208.297g/mol
Monoisotopic Mass:
208.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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