6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione

C12H13FN2OS — CID 43659816

IUPAC6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2CC1CCCO1
InChIInChI=1S/C12H13FN2OS/c13-8-3-4-11-10(6-8)14-12(17)15(11)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,17)
InChIKeyYRHZWOUOFBCTSS-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.02
Rot. Bonds2

About 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione

6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 43659816) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID43659816
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2CC1CCCO1
InChIInChI=1S/C12H13FN2OS/c13-8-3-4-11-10(6-8)14-12(17)15(11)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,17)
InChIKeyYRHZWOUOFBCTSS-UHFFFAOYSA-N
XLogP3.02
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.02
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-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione (CID 43659816) is 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2CC1CCCO1.
What is the InChIKey of 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is YRHZWOUOFBCTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-8-3-4-11-10(6-8)14-12(17)15(11)7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,14,17).
What are the key properties of 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione?
6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 252.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).