2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole

C12H6Cl3N3S — CID 102752249

IUPAC2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
SMILESClc1cc(Cl)c(Sc2nc3ccccc3[nH]2)nc1Cl
InChIInChI=1S/C12H6Cl3N3S/c13-6-5-7(14)11(18-10(6)15)19-12-16-8-3-1-2-4-9(8)17-12/h1-5H,(H,16,17)
InChIKeyKWDSOKDMRFSNDH-UHFFFAOYSA-N
MW330.63 g/mol
LogP5.07
Rot. Bonds2

About 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole

2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole (PubChem CID 102752249) has the molecular formula C12H6Cl3N3S and a molecular weight of 330.63 g/mol. Its IUPAC name is 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
PubChem CID102752249
Molecular FormulaC12H6Cl3N3S
Molecular Weight330.63 g/mol
Exact Mass328.93
IUPAC Name2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
SMILESClc1cc(Cl)c(Sc2nc3ccccc3[nH]2)nc1Cl
InChIInChI=1S/C12H6Cl3N3S/c13-6-5-7(14)11(18-10(6)15)19-12-16-8-3-1-2-4-9(8)17-12/h1-5H,(H,16,17)
InChIKeyKWDSOKDMRFSNDH-UHFFFAOYSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.63
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(1H-benzimidazol-2-ylsulfanyl)-5-chloropyrimidin-2-yl]hydrazine
CID 80930355
4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde
CID 81159966
2-[(6-chloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 63586553
4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline
CID 22693189
2-(6-chloro-5-propylpyrimidin-4-yl)sulfanyl-1H-benzimidazole
CID 63731224
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 43260489
3,5-dichloro-N-methyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyridin-2-amine
CID 102761461
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole
CID 114562998
4-(1H-benzimidazol-2-ylsulfanyl)-5-fluoropyrimidin-2-amine
CID 80882219

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole (CID 102752249) is 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole is Clc1cc(Cl)c(Sc2nc3ccccc3[nH]2)nc1Cl.
What is the InChIKey of 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
The InChIKey is KWDSOKDMRFSNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3N3S/c13-6-5-7(14)11(18-10(6)15)19-12-16-8-3-1-2-4-9(8)17-12/h1-5H,(H,16,17).
What are the key properties of 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole has a molecular weight of 330.63 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole is sourced from PubChem (CID 102752249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).