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79825-42-6 | Benzeneethanethioic acid, S-(5-methyl-1,3,4-thiadiazol-2-yl) ester
CAS No: 79825-42-6 Catalog No: AG005GZM MDL No:
Product Description
Catalog Number:
AG005GZM
Chemical Name:
Benzeneethanethioic acid, S-(5-methyl-1,3,4-thiadiazol-2-yl) ester
CAS Number:
79825-42-6
Molecular Formula:
C11H10N2OS2
Molecular Weight:
250.3399
IUPAC Name:
S-(5-methyl-1,3,4-thiadiazol-2-yl) 2-phenylethanethioate
InChI:
InChI=1S/C11H10N2OS2/c1-8-12-13-11(15-8)16-10(14)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI Key:
DFBLFFCEYNWQMN-UHFFFAOYSA-N
SMILES:
O=C(Sc1nnc(s1)C)Cc1ccccc1
Properties
Complexity:
244
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.023g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.334g/mol
Monoisotopic Mass:
250.023g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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