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1780437-11-7 | 2-methyl-5,5-dioxo-2H,4H,6H,7H-5lambda6-thiopyrano[4,3-c]pyrazole-3-carbaldehyde
CAS No: 1780437-11-7 Catalog No: AG01BR2E MDL No:MFCD31380931
Product Description
Catalog Number:
AG01BR2E
Chemical Name:
2-methyl-5,5-dioxo-2H,4H,6H,7H-5lambda6-thiopyrano[4,3-c]pyrazole-3-carbaldehyde
CAS Number:
1780437-11-7
Molecular Formula:
C8H10N2O3S
Molecular Weight:
214.2416
MDL Number:
MFCD31380931
IUPAC Name:
2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbaldehyde
InChI:
InChI=1S/C8H10N2O3S/c1-10-8(4-11)6-5-14(12,13)3-2-7(6)9-10/h4H,2-3,5H2,1H3
InChI Key:
LJLNKPFNRRDRPF-UHFFFAOYSA-N
SMILES:
O=Cc1n(C)nc2c1CS(=O)(=O)CC2
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.041g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.239g/mol
Monoisotopic Mass:
214.041g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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