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

C12H14N2OS — CID 80713541

IUPAC5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(C3CCOC3)c2c1
InChIInChI=1S/C12H14N2OS/c1-8-2-3-10-11(6-8)14(12(16)13-10)9-4-5-15-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,16)
InChIKeyUMIPSLKAPGLFMZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.97
Rot. Bonds1

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

5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 80713541) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
PubChem CID80713541
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(C3CCOC3)c2c1
InChIInChI=1S/C12H14N2OS/c1-8-2-3-10-11(6-8)14(12(16)13-10)9-4-5-15-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,16)
InChIKeyUMIPSLKAPGLFMZ-UHFFFAOYSA-N
XLogP2.97
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.97
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 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione (CID 80713541) is 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(C3CCOC3)c2c1.
What is the InChIKey of 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is UMIPSLKAPGLFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-2-3-10-11(6-8)14(12(16)13-10)9-4-5-15-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,13,16).
What are the key properties of 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 234.32 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 80713541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).