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5279-33-4 | S-3,4-Methylenedioxyphenylthioacetate
CAS No: 5279-33-4 Catalog No: AG01FD98 MDL No:
Product Description
Catalog Number:
AG01FD98
Chemical Name:
S-3,4-Methylenedioxyphenylthioacetate
CAS Number:
5279-33-4
Molecular Formula:
C9H8O3S
Molecular Weight:
196.2230
IUPAC Name:
S-(1,3-benzodioxol-5-yl) ethanethioate
InChI:
InChI=1S/C9H8O3S/c1-6(10)13-7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3
InChI Key:
YHVSMDZUPZLGQL-UHFFFAOYSA-N
SMILES:
CC(=O)Sc1ccc2c(c1)OCO2
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.019g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.22g/mol
Monoisotopic Mass:
196.019g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
60.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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