4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione

C11H11ClN2OS — CID 80713542

IUPAC4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1C1CCOC1
InChIInChI=1S/C11H11ClN2OS/c12-8-2-1-3-9-10(8)14(11(16)13-9)7-4-5-15-6-7/h1-3,7H,4-6H2,(H,13,16)
InChIKeyVGGBKNMSUHISFY-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.31
Rot. Bonds1

About 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione

4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 80713542) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
PubChem CID80713542
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1C1CCOC1
InChIInChI=1S/C11H11ClN2OS/c12-8-2-1-3-9-10(8)14(11(16)13-9)7-4-5-15-6-7/h1-3,7H,4-6H2,(H,13,16)
InChIKeyVGGBKNMSUHISFY-UHFFFAOYSA-N
XLogP3.31
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.31
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 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione (CID 80713542) is 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2cccc(Cl)c2n1C1CCOC1.
What is the InChIKey of 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is VGGBKNMSUHISFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c12-8-2-1-3-9-10(8)14(11(16)13-9)7-4-5-15-6-7/h1-3,7H,4-6H2,(H,13,16).
What are the key properties of 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione?
4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 254.74 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 80713542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).