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87010-96-6 | Butanenitrile, 3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-
CAS No: 87010-96-6 Catalog No: AG004KAF MDL No:
Product Description
Catalog Number:
AG004KAF
Chemical Name:
Butanenitrile, 3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-
CAS Number:
87010-96-6
Molecular Formula:
C7H9N3S2
Molecular Weight:
199.2965
IUPAC Name:
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanenitrile
InChI:
InChI=1S/C7H9N3S2/c1-5(3-4-8)11-7-10-9-6(2)12-7/h5H,3H2,1-2H3
InChI Key:
WFWOUQBJRPACMG-UHFFFAOYSA-N
SMILES:
CC(Sc1nnc(s1)C)CC#N
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.024g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.29g/mol
Monoisotopic Mass:
199.024g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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