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113642-49-2 | 1,3,4-Thiadiazole, 2-(butylthio)-5-phenyl-
CAS No: 113642-49-2 Catalog No: AG000979 MDL No:
Product Description
Catalog Number:
AG000979
Chemical Name:
1,3,4-Thiadiazole, 2-(butylthio)-5-phenyl-
CAS Number:
113642-49-2
Molecular Formula:
C12H14N2S2
Molecular Weight:
250.3830
IUPAC Name:
2-butylsulfanyl-5-phenyl-1,3,4-thiadiazole
InChI:
InChI=1S/C12H14N2S2/c1-2-3-9-15-12-14-13-11(16-12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI Key:
KTWNKWZSZXKQTA-UHFFFAOYSA-N
SMILES:
CCCCSc1nnc(s1)c1ccccc1
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.06g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.378g/mol
Monoisotopic Mass:
250.06g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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