6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde

C14H12OS — CID 141162546

IUPAC6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
SMILESCc1ccc(C23C=CC(C=O)=CC2S3)cc1
InChIInChI=1S/C14H12OS/c1-10-2-4-12(5-3-10)14-7-6-11(9-15)8-13(14)16-14/h2-9,13H,1H3
InChIKeyBACHBFICTSBMLX-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.00
Rot. Bonds2

About 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde

6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde (PubChem CID 141162546) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde.

Molecular Properties

Compound Name6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
PubChem CID141162546
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde
SMILESCc1ccc(C23C=CC(C=O)=CC2S3)cc1
InChIInChI=1S/C14H12OS/c1-10-2-4-12(5-3-10)14-7-6-11(9-15)8-13(14)16-14/h2-9,13H,1H3
InChIKeyBACHBFICTSBMLX-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde?
The IUPAC name of 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde (CID 141162546) is 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde.
What is the SMILES notation for 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde?
The canonical SMILES for 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde is Cc1ccc(C23C=CC(C=O)=CC2S3)cc1.
What is the InChIKey of 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde?
The InChIKey is BACHBFICTSBMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-10-2-4-12(5-3-10)14-7-6-11(9-15)8-13(14)16-14/h2-9,13H,1H3.
What are the key properties of 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde?
6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde has a molecular weight of 228.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene-3-carbaldehyde is sourced from PubChem (CID 141162546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).