5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione

C11H11ClF2N2OS — CID 114126804

IUPAC5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESFC(F)COCCn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C11H11ClF2N2OS/c12-7-1-2-8-9(5-7)16(11(18)15-8)3-4-17-6-10(13)14/h1-2,5,10H,3-4,6H2,(H,15,18)
InChIKeyGSFCLKWCYSDJBC-UHFFFAOYSA-N
MW292.74 g/mol
LogP3.63
Rot. Bonds5

About 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione

5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione (PubChem CID 114126804) has the molecular formula C11H11ClF2N2OS and a molecular weight of 292.74 g/mol. Its IUPAC name is 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione
PubChem CID114126804
Molecular FormulaC11H11ClF2N2OS
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Name5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione
SMILESFC(F)COCCn1c(=S)[nH]c2ccc(Cl)cc21
InChIInChI=1S/C11H11ClF2N2OS/c12-7-1-2-8-9(5-7)16(11(18)15-8)3-4-17-6-10(13)14/h1-2,5,10H,3-4,6H2,(H,15,18)
InChIKeyGSFCLKWCYSDJBC-UHFFFAOYSA-N
XLogP3.63
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 114126799
5-chloro-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-2-thione
CID 115470095
5-chloro-3-[2-(4-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 115469791
5-chloro-3-(2-methylbutyl)-1H-benzimidazole-2-thione
CID 115470074
5-chloro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114113680
5-chloro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184989
6-chloro-5-fluoro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66078281
5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462843
2-[2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236115
3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 106405773
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82943549
6-chloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005824

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione (CID 114126804) is 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione is FC(F)COCCn1c(=S)[nH]c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is GSFCLKWCYSDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2OS/c12-7-1-2-8-9(5-7)16(11(18)15-8)3-4-17-6-10(13)14/h1-2,5,10H,3-4,6H2,(H,15,18).
What are the key properties of 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione?
5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 292.74 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114126804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).