2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole

C13H13F3N2S — CID 81452382

IUPAC2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCS1
InChIInChI=1S/C13H13F3N2S/c1-12(5-2-6-19-12)11-17-9-4-3-8(13(14,15)16)7-10(9)18-11/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyJGQGRRSSNZZWHP-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.32
Rot. Bonds1

About 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole

2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 81452382) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID81452382
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCS1
InChIInChI=1S/C13H13F3N2S/c1-12(5-2-6-19-12)11-17-9-4-3-8(13(14,15)16)7-10(9)18-11/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyJGQGRRSSNZZWHP-UHFFFAOYSA-N
XLogP4.32
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole (CID 81452382) is 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole is CC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCS1.
What is the InChIKey of 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is JGQGRRSSNZZWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-12(5-2-6-19-12)11-17-9-4-3-8(13(14,15)16)7-10(9)18-11/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole?
2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 286.32 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylthiolan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 81452382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).