5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde

C13H12O2S — CID 63801848

IUPAC5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde
SMILESCc1ccc(Sc2ccc(C=O)o2)cc1C
InChIInChI=1S/C13H12O2S/c1-9-3-5-12(7-10(9)2)16-13-6-4-11(8-14)15-13/h3-8H,1-2H3
InChIKeyHIENDZBSAKXXNW-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.86
Rot. Bonds3

About 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde

5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde (PubChem CID 63801848) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde
PubChem CID63801848
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde
SMILESCc1ccc(Sc2ccc(C=O)o2)cc1C
InChIInChI=1S/C13H12O2S/c1-9-3-5-12(7-10(9)2)16-13-6-4-11(8-14)15-13/h3-8H,1-2H3
InChIKeyHIENDZBSAKXXNW-UHFFFAOYSA-N
XLogP3.86
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
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 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde?
The IUPAC name of 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde (CID 63801848) is 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde is Cc1ccc(Sc2ccc(C=O)o2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde?
The InChIKey is HIENDZBSAKXXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-3-5-12(7-10(9)2)16-13-6-4-11(8-14)15-13/h3-8H,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde?
5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde has a molecular weight of 232.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde is sourced from PubChem (CID 63801848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).