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89572-27-0 | 1,3-Benzodithiole-2-carboxaldehyde, 2-(4-methylphenyl)-
CAS No: 89572-27-0 Catalog No: AG003Z98 MDL No:
Product Description
Catalog Number:
AG003Z98
Chemical Name:
1,3-Benzodithiole-2-carboxaldehyde, 2-(4-methylphenyl)-
CAS Number:
89572-27-0
Molecular Formula:
C15H12OS2
Molecular Weight:
272.3852
IUPAC Name:
2-(4-methylphenyl)-1,3-benzodithiole-2-carbaldehyde
InChI:
InChI=1S/C15H12OS2/c1-11-6-8-12(9-7-11)15(10-16)17-13-4-2-3-5-14(13)18-15/h2-10H,1H3
InChI Key:
OZIAIVXXAQUZCX-UHFFFAOYSA-N
SMILES:
O=CC1(Sc2c(S1)cccc2)c1ccc(cc1)C
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.033g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.38g/mol
Monoisotopic Mass:
272.033g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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