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144558-76-9 | 1,3-Benzodithiole-2-carboxylic acid, methyl ester
CAS No: 144558-76-9 Catalog No: AG001JQG MDL No:
Product Description
Catalog Number:
AG001JQG
Chemical Name:
1,3-Benzodithiole-2-carboxylic acid, methyl ester
CAS Number:
144558-76-9
Molecular Formula:
C9H8O2S2
Molecular Weight:
212.2886
IUPAC Name:
methyl 1,3-benzodithiole-2-carboxylate
InChI:
InChI=1S/C9H8O2S2/c1-11-8(10)9-12-6-4-2-3-5-7(6)13-9/h2-5,9H,1H3
InChI Key:
RJMACWCAOUWTQJ-UHFFFAOYSA-N
SMILES:
COC(=O)C1Sc2c(S1)cccc2
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.997g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.281g/mol
Monoisotopic Mass:
211.997g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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