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10153-31-8 | 2,4-Benzodithiepin, 1,5-dihydro-3,7,8-trimethyl-
CAS No: 10153-31-8 Catalog No: AG0004QO MDL No:
Product Description
Catalog Number:
AG0004QO
Chemical Name:
2,4-Benzodithiepin, 1,5-dihydro-3,7,8-trimethyl-
CAS Number:
10153-31-8
Molecular Formula:
C12H16S2
Molecular Weight:
224.3854
IUPAC Name:
3,7,8-trimethyl-1,5-dihydro-2,4-benzodithiepine
InChI:
InChI=1S/C12H16S2/c1-8-4-11-6-13-10(3)14-7-12(11)5-9(8)2/h4-5,10H,6-7H2,1-3H3
InChI Key:
KVQRRTGJIVOWNW-UHFFFAOYSA-N
SMILES:
CC1SCc2c(CS1)cc(c(c2)C)C
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.069g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.38g/mol
Monoisotopic Mass:
224.069g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
50.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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