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120076-00-8 | 1,3-Dithiane, 2-(4-bromophenyl)-5-(1,1-dimethylethyl)-, trans-
CAS No: 120076-00-8 Catalog No: AG000Q8M MDL No:
Product Description
Catalog Number:
AG000Q8M
Chemical Name:
1,3-Dithiane, 2-(4-bromophenyl)-5-(1,1-dimethylethyl)-, trans-
CAS Number:
120076-00-8
Molecular Formula:
C14H19BrS2
Molecular Weight:
331.3347
IUPAC Name:
2-(4-bromophenyl)-5-tert-butyl-1,3-dithiane
InChI:
InChI=1S/C14H19BrS2/c1-14(2,3)11-8-16-13(17-9-11)10-4-6-12(15)7-5-10/h4-7,11,13H,8-9H2,1-3H3
InChI Key:
CGDRQCPHUMDROP-UHFFFAOYSA-N
SMILES:
CC([C@@H]1CS[C@H](SC1)c1ccc(cc1)Br)(C)C
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.011g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.33g/mol
Monoisotopic Mass:
330.011g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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