6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione

C15H11ClN2O2S — CID 43659436

IUPAC6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11ClN2O2S/c16-9-1-3-12-11(7-9)17-15(21)18(12)10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8H,5-6H2,(H,17,21)
InChIKeyVIFGNIYTQIIYHI-UHFFFAOYSA-N
MW318.79 g/mol
LogP4.11
Rot. Bonds1

About 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione

6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione (PubChem CID 43659436) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione
PubChem CID43659436
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H11ClN2O2S/c16-9-1-3-12-11(7-9)17-15(21)18(12)10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8H,5-6H2,(H,17,21)
InChIKeyVIFGNIYTQIIYHI-UHFFFAOYSA-N
XLogP4.11
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione (CID 43659436) is 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Cl)ccc2n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione?
The InChIKey is VIFGNIYTQIIYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-9-1-3-12-11(7-9)17-15(21)18(12)10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8H,5-6H2,(H,17,21).
What are the key properties of 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione?
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione has a molecular weight of 318.79 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).