6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione

C13H15FN2O2S — CID 55215884

IUPAC6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CCOC1
InChIInChI=1S/C13H15FN2O2S/c1-17-12-5-11-10(4-9(12)14)15-13(19)16(11)6-8-2-3-18-7-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,19)
InChIKeyPREVFJYEXVYMQF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.88
Rot. Bonds3

About 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione

6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 55215884) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID55215884
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CCOC1
InChIInChI=1S/C13H15FN2O2S/c1-17-12-5-11-10(4-9(12)14)15-13(19)16(11)6-8-2-3-18-7-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,19)
InChIKeyPREVFJYEXVYMQF-UHFFFAOYSA-N
XLogP2.88
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione (CID 55215884) is 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CC1CCOC1.
What is the InChIKey of 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is PREVFJYEXVYMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-17-12-5-11-10(4-9(12)14)15-13(19)16(11)6-8-2-3-18-7-8/h4-5,8H,2-3,6-7H2,1H3,(H,15,19).
What are the key properties of 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 282.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55215884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).