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131008-23-6 | 1H-2-Benzothiopyran-1-carboxylic acid, 3,4-dihydro-6,7-dimethyl-4-oxo-
CAS No: 131008-23-6 Catalog No: AG000VBG MDL No:
Product Description
Catalog Number:
AG000VBG
Chemical Name:
1H-2-Benzothiopyran-1-carboxylic acid, 3,4-dihydro-6,7-dimethyl-4-oxo-
CAS Number:
131008-23-6
Molecular Formula:
C12H12O3S
Molecular Weight:
236.2869
IUPAC Name:
6,7-dimethyl-4-oxo-1H-isothiochromene-1-carboxylic acid
InChI:
InChI=1S/C12H12O3S/c1-6-3-8-9(4-7(6)2)11(12(14)15)16-5-10(8)13/h3-4,11H,5H2,1-2H3,(H,14,15)
InChI Key:
LZXMTDHMIINMKH-UHFFFAOYSA-N
SMILES:
OC(=O)C1SCC(=O)c2c1cc(C)c(c2)C
Properties
Complexity:
315
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.051g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.285g/mol
Monoisotopic Mass:
236.051g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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