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Home > Imidazoles > 87577-98-8
87577-98-8 | 1H-Imidazole, 2-[(1H-imidazol-4-ylmethyl)thio]-
CAS No: 87577-98-8 Catalog No: AG004IYR MDL No:
Product Description
Catalog Number:
AG004IYR
Chemical Name:
1H-Imidazole, 2-[(1H-imidazol-4-ylmethyl)thio]-
CAS Number:
87577-98-8
Molecular Formula:
C7H8N4S
Molecular Weight:
180.2302
IUPAC Name:
2-(1H-imidazol-5-ylmethylsulfanyl)-1H-imidazole
InChI:
InChI=1S/C7H8N4S/c1-2-10-7(9-1)12-4-6-3-8-5-11-6/h1-3,5H,4H2,(H,8,11)(H,9,10)
InChI Key:
TWKURXZUIQDNDK-UHFFFAOYSA-N
SMILES:
[nH]1cnc(c1)CSc1[nH]ccn1
Properties
Complexity:
143
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.047g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.229g/mol
Monoisotopic Mass:
180.047g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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