2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde

C12H12N2OS — CID 66097415

IUPAC2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde
SMILESCc1ccccc1SCc1ncc(C=O)[nH]1
InChIInChI=1S/C12H12N2OS/c1-9-4-2-3-5-11(9)16-8-12-13-6-10(7-15)14-12/h2-7H,8H2,1H3,(H,13,14)
InChIKeyYDGYPMHVARWZRW-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.82
Rot. Bonds4

About 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde

2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde (PubChem CID 66097415) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde
PubChem CID66097415
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde
SMILESCc1ccccc1SCc1ncc(C=O)[nH]1
InChIInChI=1S/C12H12N2OS/c1-9-4-2-3-5-11(9)16-8-12-13-6-10(7-15)14-12/h2-7H,8H2,1H3,(H,13,14)
InChIKeyYDGYPMHVARWZRW-UHFFFAOYSA-N
XLogP2.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.82
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 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde (CID 66097415) is 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde is Cc1ccccc1SCc1ncc(C=O)[nH]1.
What is the InChIKey of 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde?
The InChIKey is YDGYPMHVARWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9-4-2-3-5-11(9)16-8-12-13-6-10(7-15)14-12/h2-7H,8H2,1H3,(H,13,14).
What are the key properties of 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde?
2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde has a molecular weight of 232.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)sulfanylmethyl]-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 66097415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).