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119271-12-4 | 2H-Thiopyran-3,5(4H,6H)-dione, 4-acetyl-
CAS No: 119271-12-4 Catalog No: AG000II4 MDL No:
Product Description
Catalog Number:
AG000II4
Chemical Name:
2H-Thiopyran-3,5(4H,6H)-dione, 4-acetyl-
CAS Number:
119271-12-4
Molecular Formula:
C7H8O3S
Molecular Weight:
172.2016
IUPAC Name:
4-acetylthiane-3,5-dione
InChI:
InChI=1S/C7H8O3S/c1-4(8)7-5(9)2-11-3-6(7)10/h7H,2-3H2,1H3
InChI Key:
OSOZMEOKORPTTE-UHFFFAOYSA-N
SMILES:
CC(=O)C1C(=O)CSCC1=O
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.019g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.198g/mol
Monoisotopic Mass:
172.019g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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