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100506-95-4 | 4H-Thiopyran-4-one, 3,5-dibutyltetrahydro-, trans- (9CI)
CAS No: 100506-95-4 Catalog No: AG000274 MDL No:
Product Description
Catalog Number:
AG000274
Chemical Name:
4H-Thiopyran-4-one, 3,5-dibutyltetrahydro-, trans- (9CI)
CAS Number:
100506-95-4
Molecular Formula:
C13H24OS
Molecular Weight:
228.3941
IUPAC Name:
(3S,5S)-3,5-dibutylthian-4-one
InChI:
InChI=1S/C13H24OS/c1-3-5-7-11-9-15-10-12(13(11)14)8-6-4-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
InChI Key:
PXRVQECTOFCDLP-VXGBXAGGSA-N
SMILES:
CCCC[C@@H]1CSC[C@H](C1=O)CCCC
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
228.155g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.394g/mol
Monoisotopic Mass:
228.155g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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