6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione

C13H15FN2OS — CID 43661055

IUPAC6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(C1CCCO1)n1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H15FN2OS/c1-8(12-3-2-6-17-12)16-11-5-4-9(14)7-10(11)15-13(16)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,15,18)
InChIKeyOKELULVCMKXRLS-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.58
Rot. Bonds2

About 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione

6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 43661055) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID43661055
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCC(C1CCCO1)n1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H15FN2OS/c1-8(12-3-2-6-17-12)16-11-5-4-9(14)7-10(11)15-13(16)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,15,18)
InChIKeyOKELULVCMKXRLS-UHFFFAOYSA-N
XLogP3.58
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 43661055) is 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione is CC(C1CCCO1)n1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is OKELULVCMKXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-8(12-3-2-6-17-12)16-11-5-4-9(14)7-10(11)15-13(16)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,15,18).
What are the key properties of 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione?
6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 266.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(oxolan-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 43661055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).