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

C13H15FN2OS2 — CID 80585808

IUPAC6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CCCS1
InChIInChI=1S/C13H15FN2OS2/c1-17-12-6-11-10(5-9(12)14)15-13(18)16(11)7-8-3-2-4-19-8/h5-6,8H,2-4,7H2,1H3,(H,15,18)
InChIKeyJVQYHFRDWZRCDJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.74
Rot. Bonds3

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

6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 80585808) has the molecular formula C13H15FN2OS2 and a molecular weight of 298.41 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID80585808
Molecular FormulaC13H15FN2OS2
Molecular Weight298.41 g/mol
Exact Mass298.06
IUPAC Name6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CCCS1
InChIInChI=1S/C13H15FN2OS2/c1-17-12-6-11-10(5-9(12)14)15-13(18)16(11)7-8-3-2-4-19-8/h5-6,8H,2-4,7H2,1H3,(H,15,18)
InChIKeyJVQYHFRDWZRCDJ-UHFFFAOYSA-N
XLogP3.74
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.74
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-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione (CID 80585808) is 6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CC1CCCS1.
What is the InChIKey of 6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is JVQYHFRDWZRCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS2/c1-17-12-6-11-10(5-9(12)14)15-13(18)16(11)7-8-3-2-4-19-8/h5-6,8H,2-4,7H2,1H3,(H,15,18).
What are the key properties of 6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 298.41 g/mol, XLogP of 3.74, 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-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 80585808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).