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140128-01-4 | Ethanethioic acid, S-[(1H-1,2,3-triazol-5-ylthio)methyl] ester
CAS No: 140128-01-4 Catalog No: AG001C24 MDL No:
Product Description
Catalog Number:
AG001C24
Chemical Name:
Ethanethioic acid, S-[(1H-1,2,3-triazol-5-ylthio)methyl] ester
CAS Number:
140128-01-4
Molecular Formula:
C5H7N3OS2
Molecular Weight:
189.2586
IUPAC Name:
S-(2H-triazol-4-ylsulfanylmethyl) ethanethioate
InChI:
InChI=1S/C5H7N3OS2/c1-4(9)10-3-11-5-2-6-8-7-5/h2H,3H2,1H3,(H,6,7,8)
InChI Key:
SHWXDEZMFCXAKD-UHFFFAOYSA-N
SMILES:
CC(=O)SCSc1cnn[nH]1
Properties
Complexity:
144
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.003g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
189.251g/mol
Monoisotopic Mass:
189.003g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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