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89241-45-2 | 4H-Thiopyran-4-one, 2,3-dihydro-3-(3-oxobutyl)-
CAS No: 89241-45-2 Catalog No: AG0042O1 MDL No:
Product Description
Catalog Number:
AG0042O1
Chemical Name:
4H-Thiopyran-4-one, 2,3-dihydro-3-(3-oxobutyl)-
CAS Number:
89241-45-2
Molecular Formula:
C9H12O2S
Molecular Weight:
184.2554
IUPAC Name:
3-(3-oxobutyl)-2,3-dihydrothiopyran-4-one
InChI:
InChI=1S/C9H12O2S/c1-7(10)2-3-8-6-12-5-4-9(8)11/h4-5,8H,2-3,6H2,1H3
InChI Key:
NPEPTTBYULFGGA-UHFFFAOYSA-N
SMILES:
CC(=O)CCC1CSC=CC1=O
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.056g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.253g/mol
Monoisotopic Mass:
184.056g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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