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114113-91-6 | 1,3-Dithiane, 4-butyl-2,2-dimethyl-, 3-oxide
CAS No: 114113-91-6 Catalog No: AG000ALF MDL No:
Product Description
Catalog Number:
AG000ALF
Chemical Name:
1,3-Dithiane, 4-butyl-2,2-dimethyl-, 3-oxide
CAS Number:
114113-91-6
Molecular Formula:
C10H20OS2
Molecular Weight:
220.3952
IUPAC Name:
6-butyl-2,2-dimethyl-1,3-dithiane 1-oxide
InChI:
InChI=1S/C10H20OS2/c1-4-5-6-9-7-8-12-10(2,3)13(9)11/h9H,4-8H2,1-3H3
InChI Key:
BMMFEXNRVZWSAF-UHFFFAOYSA-N
SMILES:
CCCCC1CCSC(S1=O)(C)C
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.096g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.389g/mol
Monoisotopic Mass:
220.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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