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Home > Imidazoles > 83222-93-9
83222-93-9 | 1H-Imidazole, 1-(3-isothiocyanatopropyl)-2-methyl-
CAS No: 83222-93-9 Catalog No: AG004Z38 MDL No:
Product Description
Catalog Number:
AG004Z38
Chemical Name:
1H-Imidazole, 1-(3-isothiocyanatopropyl)-2-methyl-
CAS Number:
83222-93-9
Molecular Formula:
C8H11N3S
Molecular Weight:
181.2580
IUPAC Name:
1-(3-isothiocyanatopropyl)-2-methylimidazole
InChI:
InChI=1S/C8H11N3S/c1-8-10-4-6-11(8)5-2-3-9-7-12/h4,6H,2-3,5H2,1H3
InChI Key:
UVBLOQCJPPAWEF-UHFFFAOYSA-N
SMILES:
S=C=NCCCn1ccnc1C
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.067g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.257g/mol
Monoisotopic Mass:
181.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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