6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione

C12H13FN2OS — CID 103592407

IUPAC6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCOC1
InChIInChI=1S/C12H13FN2OS/c1-7-4-11-10(5-9(7)13)14-12(17)15(11)8-2-3-16-6-8/h4-5,8H,2-3,6H2,1H3,(H,14,17)
InChIKeyMHXLIMMBGOUWGD-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.11
Rot. Bonds1

About 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione

6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 103592407) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
PubChem CID103592407
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCOC1
InChIInChI=1S/C12H13FN2OS/c1-7-4-11-10(5-9(7)13)14-12(17)15(11)8-2-3-16-6-8/h4-5,8H,2-3,6H2,1H3,(H,14,17)
InChIKeyMHXLIMMBGOUWGD-UHFFFAOYSA-N
XLogP3.11
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.11
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-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione (CID 103592407) is 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2C1CCOC1.
What is the InChIKey of 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is MHXLIMMBGOUWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-4-11-10(5-9(7)13)14-12(17)15(11)8-2-3-16-6-8/h4-5,8H,2-3,6H2,1H3,(H,14,17).
What are the key properties of 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 252.31 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).