5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole

C13H14Cl2N2S — CID 83138055

IUPAC5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole
SMILESClc1cc2nc(CC3CCSCC3)[nH]c2cc1Cl
InChIInChI=1S/C13H14Cl2N2S/c14-9-6-11-12(7-10(9)15)17-13(16-11)5-8-1-3-18-4-2-8/h6-8H,1-5H2,(H,16,17)
InChIKeyDQEPZTLHUIJGLL-UHFFFAOYSA-N
MW301.24 g/mol
LogP4.56
Rot. Bonds2

About 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole

5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole (PubChem CID 83138055) has the molecular formula C13H14Cl2N2S and a molecular weight of 301.24 g/mol. Its IUPAC name is 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole
PubChem CID83138055
Molecular FormulaC13H14Cl2N2S
Molecular Weight301.24 g/mol
Exact Mass300.03
IUPAC Name5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole
SMILESClc1cc2nc(CC3CCSCC3)[nH]c2cc1Cl
InChIInChI=1S/C13H14Cl2N2S/c14-9-6-11-12(7-10(9)15)17-13(16-11)5-8-1-3-18-4-2-8/h6-8H,1-5H2,(H,16,17)
InChIKeyDQEPZTLHUIJGLL-UHFFFAOYSA-N
XLogP4.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole (CID 83138055) is 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole is Clc1cc2nc(CC3CCSCC3)[nH]c2cc1Cl.
What is the InChIKey of 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole?
The InChIKey is DQEPZTLHUIJGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S/c14-9-6-11-12(7-10(9)15)17-13(16-11)5-8-1-3-18-4-2-8/h6-8H,1-5H2,(H,16,17).
What are the key properties of 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole?
5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole has a molecular weight of 301.24 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(thian-4-ylmethyl)-1H-benzimidazole is sourced from PubChem (CID 83138055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).