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100507-53-7 | 4H-Thiopyran-4-one, 3,5-diethyltetrahydro-, cis- (9CI)
CAS No: 100507-53-7 Catalog No: AG000273 MDL No:
Product Description
Catalog Number:
AG000273
Chemical Name:
4H-Thiopyran-4-one, 3,5-diethyltetrahydro-, cis- (9CI)
CAS Number:
100507-53-7
Molecular Formula:
C9H16OS
Molecular Weight:
172.2877
IUPAC Name:
(3R,5S)-3,5-diethylthian-4-one
InChI:
InChI=1S/C9H16OS/c1-3-7-5-11-6-8(4-2)9(7)10/h7-8H,3-6H2,1-2H3/t7-,8+
InChI Key:
QHTJWVTWGBVJQM-OCAPTIKFSA-N
SMILES:
CC[C@@H]1CSC[C@@H](C1=O)CC
Properties
Complexity:
131
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
172.092g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.286g/mol
Monoisotopic Mass:
172.092g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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