4-(1H-imidazol-2-ylsulfanyl)benzaldehyde

C10H8N2OS — CID 107782974

IUPAC4-(1H-imidazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Sc2ncc[nH]2)cc1
InChIInChI=1S/C10H8N2OS/c13-7-8-1-3-9(4-2-8)14-10-11-5-6-12-10/h1-7H,(H,11,12)
InChIKeyWMDPKSORJHHLMQ-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.37
Rot. Bonds3

About 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde

4-(1H-imidazol-2-ylsulfanyl)benzaldehyde (PubChem CID 107782974) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)benzaldehyde
PubChem CID107782974
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Sc2ncc[nH]2)cc1
InChIInChI=1S/C10H8N2OS/c13-7-8-1-3-9(4-2-8)14-10-11-5-6-12-10/h1-7H,(H,11,12)
InChIKeyWMDPKSORJHHLMQ-UHFFFAOYSA-N
XLogP2.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde (CID 107782974) is 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde is O=Cc1ccc(Sc2ncc[nH]2)cc1.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde?
The InChIKey is WMDPKSORJHHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c13-7-8-1-3-9(4-2-8)14-10-11-5-6-12-10/h1-7H,(H,11,12).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde?
4-(1H-imidazol-2-ylsulfanyl)benzaldehyde has a molecular weight of 204.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 107782974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).