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35967-24-9 | 3,4,5-TRIMETHOXYPHENYL ISOTHIOCYANATE
CAS No: 35967-24-9 Catalog No: AG003IF3 MDL No:MFCD00041076
Product Description
Catalog Number:
AG003IF3
Chemical Name:
3,4,5-TRIMETHOXYPHENYL ISOTHIOCYANATE
CAS Number:
35967-24-9
Molecular Formula:
C10H11NO3S
Molecular Weight:
225.2642
MDL Number:
MFCD00041076
IUPAC Name:
5-isothiocyanato-1,2,3-trimethoxybenzene
InChI:
InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3
InChI Key:
AFWKAIYTSPWWCA-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(OC)c(c(c1)OC)OC
EC Number:
252-820-5
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.046g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.262g/mol
Monoisotopic Mass:
225.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| New heterocyclic compounds from 1,2,4-triazole and 1,3,4-thiadiazole class bearing diphenylsulfone moieties. Synthesis, characterization and antimicrobial activity evaluation. | European journal of medicinal chemistry 20120301 |
| 1-(4-Hy-droxy-phen-yl)-3-(3,4,5-tri-methoxy-phen-yl)thio-urea. | Acta crystallographica. Section E, Structure reports online 20101201 |
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