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822-54-8 | Isothiazole-4-carbaldehyde
CAS No: 822-54-8 Catalog No: AG005GPT MDL No:MFCD10700226
Product Description
Catalog Number:
AG005GPT
Chemical Name:
Isothiazole-4-carbaldehyde
CAS Number:
822-54-8
Molecular Formula:
C4H3NOS
Molecular Weight:
113.1377
MDL Number:
MFCD10700226
IUPAC Name:
1,2-thiazole-4-carbaldehyde
InChI:
InChI=1S/C4H3NOS/c6-2-4-1-5-7-3-4/h1-3H
InChI Key:
UNRYEXYOMXENNP-UHFFFAOYSA-N
SMILES:
O=Cc1csnc1
Properties
Complexity:
76.1
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
112.994g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.134g/mol
Monoisotopic Mass:
112.994g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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