5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione

C12H13ClN2OS — CID 113316106

IUPAC5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1C1CCCOC1
InChIInChI=1S/C12H13ClN2OS/c13-8-3-4-10-11(6-8)15(12(17)14-10)9-2-1-5-16-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,17)
InChIKeyUIWFOQSJSNHFON-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.70
Rot. Bonds1

About 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione

5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 113316106) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione
PubChem CID113316106
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1C1CCCOC1
InChIInChI=1S/C12H13ClN2OS/c13-8-3-4-10-11(6-8)15(12(17)14-10)9-2-1-5-16-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,17)
InChIKeyUIWFOQSJSNHFON-UHFFFAOYSA-N
XLogP3.70
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713541
6-chloro-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117207162
5-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 113316105
5-chloro-3-(oxan-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113316108
6-fluoro-5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 103592407
5-bromo-3-(oxan-3-yl)-1H-benzimidazol-2-one
CID 117207901
5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione
CID 83018582
4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713542
3-(6-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)piperidin-2-one
CID 115470047
5-chloro-3-(3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazole-2-thione
CID 115470063
5-chloro-3-(2-phenylcyclopropyl)-1H-benzimidazole-2-thione
CID 115470021
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione (CID 113316106) is 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1C1CCCOC1.
What is the InChIKey of 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is UIWFOQSJSNHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-8-3-4-10-11(6-8)15(12(17)14-10)9-2-1-5-16-7-9/h3-4,6,9H,1-2,5,7H2,(H,14,17).
What are the key properties of 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione?
5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 268.77 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113316106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).