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90909-28-7

90909-28-7 | 4H-Thiopyran-4-one, 2-butyltetrahydro-, 1-oxide

CAS No: 90909-28-7 Catalog No: AG006GOC MDL No:

Product Description

Catalog Number:
AG006GOC
Chemical Name:
4H-Thiopyran-4-one, 2-butyltetrahydro-, 1-oxide
CAS Number:
90909-28-7
Molecular Formula:
C9H16O2S
Molecular Weight:
188.2871
IUPAC Name:
2-butyl-1-oxothian-4-one
InChI:
InChI=1S/C9H16O2S/c1-2-3-4-9-7-8(10)5-6-12(9)11/h9H,2-7H2,1H3
InChI Key:
VMSJRWLQVDSYAI-UHFFFAOYSA-N
SMILES:
CCCCC1CC(=O)CCS1=O

Properties

Complexity:
189  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
188.087g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
188.285g/mol
Monoisotopic Mass:
188.087g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
53.4A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  

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