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Home > Imidazoles > 178979-11-8
178979-11-8 | 1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-(2-propen-1-yl)-
CAS No: 178979-11-8 Catalog No: AG0026K9 MDL No:
Product Description
Catalog Number:
AG0026K9
Chemical Name:
1H-Imidazole-2-methanol, 4-(1-methylethyl)-5-[(3-nitrophenyl)thio]-1-(2-propen-1-yl)-
CAS Number:
178979-11-8
Molecular Formula:
C16H19N3O3S
Molecular Weight:
333.4054
IUPAC Name:
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-prop-2-enylimidazol-2-yl]methanol
InChI:
InChI=1S/C16H19N3O3S/c1-4-8-18-14(10-20)17-15(11(2)3)16(18)23-13-7-5-6-12(9-13)19(21)22/h4-7,9,11,20H,1,8,10H2,2-3H3
InChI Key:
WHPNNXLXPVDFPW-UHFFFAOYSA-N
SMILES:
C=CCn1c(CO)nc(c1Sc1cccc(c1)[N+](=O)[O-])C(C)C
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.115g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
333.406g/mol
Monoisotopic Mass:
333.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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