2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole

C19H17Cl2F3N2OS — CID 145206284

IUPAC2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
SMILESCSOCc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl
InChIInChI=1S/C19H17Cl2F3N2OS/c1-10-6-12(19(22,23)24)7-15-18(10)25-16(26(15)2)8-13-14(20)5-4-11(17(13)21)9-27-28-3/h4-7H,8-9H2,1-3H3
InChIKeyURGXCNJMXZEANT-UHFFFAOYSA-N
MW449.33 g/mol
LogP6.59
Rot. Bonds5

About 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole

2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole (PubChem CID 145206284) has the molecular formula C19H17Cl2F3N2OS and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
PubChem CID145206284
Molecular FormulaC19H17Cl2F3N2OS
Molecular Weight449.33 g/mol
Exact Mass448.04
IUPAC Name2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole
SMILESCSOCc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl
InChIInChI=1S/C19H17Cl2F3N2OS/c1-10-6-12(19(22,23)24)7-15-18(10)25-16(26(15)2)8-13-14(20)5-4-11(17(13)21)9-27-28-3/h4-7H,8-9H2,1-3H3
InChIKeyURGXCNJMXZEANT-UHFFFAOYSA-N
XLogP6.59
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US10106501, Example BW-15
CID 124122887
US10106501, Example BW-13
CID 124122912
US10106501, Example BW-10
CID 124122954
US10106501, Example BW-1
CID 124123090
US10106501, Example BW-12
CID 124123205
US10106501, Example BW-7
CID 124123206
US10106501, Example BW-4
CID 124123325
US10106501, Example BW-11
CID 124123374
US10106501, Example BW-18
CID 124123434
US10106501, Example BW-6
CID 124123528
US10106501, Example BW-5
CID 124123535
US10106501, Example BW-14
CID 124123536

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole (CID 145206284) is 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole is CSOCc1ccc(Cl)c(Cc2nc3c(C)cc(C(F)(F)F)cc3n2C)c1Cl.
What is the InChIKey of 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole?
The InChIKey is URGXCNJMXZEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2OS/c1-10-6-12(19(22,23)24)7-15-18(10)25-16(26(15)2)8-13-14(20)5-4-11(17(13)21)9-27-28-3/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole?
2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole has a molecular weight of 449.33 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-(methylsulfanyloxymethyl)phenyl]methyl]-1,4-dimethyl-6-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 145206284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).