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

C12H13IN2OS — CID 66081717

IUPAC6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CC1CCOC1
InChIInChI=1S/C12H13IN2OS/c13-9-1-2-11-10(5-9)14-12(17)15(11)6-8-3-4-16-7-8/h1-2,5,8H,3-4,6-7H2,(H,14,17)
InChIKeyRYNZBQJTBNBCSR-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.34
Rot. Bonds2

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

6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 66081717) has the molecular formula C12H13IN2OS and a molecular weight of 360.22 g/mol. Its IUPAC name is 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID66081717
Molecular FormulaC12H13IN2OS
Molecular Weight360.22 g/mol
Exact Mass359.98
IUPAC Name6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CC1CCOC1
InChIInChI=1S/C12H13IN2OS/c13-9-1-2-11-10(5-9)14-12(17)15(11)6-8-3-4-16-7-8/h1-2,5,8H,3-4,6-7H2,(H,14,17)
InChIKeyRYNZBQJTBNBCSR-UHFFFAOYSA-N
XLogP3.34
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione (CID 66081717) is 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1CC1CCOC1.
What is the InChIKey of 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is RYNZBQJTBNBCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2OS/c13-9-1-2-11-10(5-9)14-12(17)15(11)6-8-3-4-16-7-8/h1-2,5,8H,3-4,6-7H2,(H,14,17).
What are the key properties of 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione?
6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 360.22 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66081717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).