4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde

C14H9ClN2OS — CID 81159966

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde
SMILESO=Cc1ccc(Sc2nc3ccccc3[nH]2)c(Cl)c1
InChIInChI=1S/C14H9ClN2OS/c15-10-7-9(8-18)5-6-13(10)19-14-16-11-3-1-2-4-12(11)17-14/h1-8H,(H,16,17)
InChIKeyJSLYPJUOCRHHAV-UHFFFAOYSA-N
MW288.76 g/mol
LogP4.18
Rot. Bonds3

About 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde

4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde (PubChem CID 81159966) has the molecular formula C14H9ClN2OS and a molecular weight of 288.76 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde
PubChem CID81159966
Molecular FormulaC14H9ClN2OS
Molecular Weight288.76 g/mol
Exact Mass288.01
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde
SMILESO=Cc1ccc(Sc2nc3ccccc3[nH]2)c(Cl)c1
InChIInChI=1S/C14H9ClN2OS/c15-10-7-9(8-18)5-6-13(10)19-14-16-11-3-1-2-4-12(11)17-14/h1-8H,(H,16,17)
InChIKeyJSLYPJUOCRHHAV-UHFFFAOYSA-N
XLogP4.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
CID 113388621
2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 102752249
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 81159824
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
2-(2-pyridin-2-ylphenyl)sulfanyl-3H-benzimidazole-5-carbaldehyde
CID 19866698
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
CID 698427
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
CID 114896212
2-[(6-chloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 63586553
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
[4-(1H-benzimidazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657640
(1S)-1-[4-(1H-benzimidazol-2-ylsulfanyl)-3-bromophenyl]ethanamine
CID 63370348
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde (CID 81159966) is 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde is O=Cc1ccc(Sc2nc3ccccc3[nH]2)c(Cl)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde?
The InChIKey is JSLYPJUOCRHHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2OS/c15-10-7-9(8-18)5-6-13(10)19-14-16-11-3-1-2-4-12(11)17-14/h1-8H,(H,16,17).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde?
4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde has a molecular weight of 288.76 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde is sourced from PubChem (CID 81159966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).