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24628-79-3 | 1H-Pyrazole-4-carboxaldehyde, 5-mercapto-3-methyl-1-phenyl-
CAS No: 24628-79-3 Catalog No: AG002OV3 MDL No:
Product Description
Catalog Number:
AG002OV3
Chemical Name:
1H-Pyrazole-4-carboxaldehyde, 5-mercapto-3-methyl-1-phenyl-
CAS Number:
24628-79-3
Molecular Formula:
C11H10N2OS
Molecular Weight:
218.2749
IUPAC Name:
5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbaldehyde
InChI:
InChI=1S/C11H10N2OS/c1-8-10(7-14)11(15)13(12-8)9-5-3-2-4-6-9/h2-7,12H,1H3
InChI Key:
JLLWHWZULBAOQY-UHFFFAOYSA-N
SMILES:
O=Cc1c(C)nn(c1S)c1ccccc1
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.051g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.274g/mol
Monoisotopic Mass:
218.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
64.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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