4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde

C9H10OS — CID 144624447

IUPAC4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde
SMILESCC1=C(S)C=CC(C=O)C=C1
InChIInChI=1S/C9H10OS/c1-7-2-3-8(6-10)4-5-9(7)11/h2-6,8,11H,1H3
InChIKeyQJCRDZFDYVTAPO-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.13
Rot. Bonds1

About 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde

4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde (PubChem CID 144624447) has the molecular formula C9H10OS and a molecular weight of 166.25 g/mol. Its IUPAC name is 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde
PubChem CID144624447
Molecular FormulaC9H10OS
Molecular Weight166.25 g/mol
Exact Mass166.05
IUPAC Name4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde
SMILESCC1=C(S)C=CC(C=O)C=C1
InChIInChI=1S/C9H10OS/c1-7-2-3-8(6-10)4-5-9(7)11/h2-6,8,11H,1H3
InChIKeyQJCRDZFDYVTAPO-UHFFFAOYSA-N
XLogP2.13
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-oxocyclohexa-2,5-diene-1-carbaldehyde
CID 19741942
3-methylcyclopenta-2,4-diene-1-carbaldehyde
CID 131862306
copper;4-propan-2-ylcyclohepta-2,4,6-triene-1-carbaldehyde
CID 174771455
4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-diene-1-carbaldehyde;hydrate
CID 174589250
calcium;hydride;4-propylcyclohepta-2,4,6-triene-1-carbaldehyde
CID 174715871
4-methyl-5-[[methyl-[3-[3-(methylideneamino)propoxy]but-1-en-2-yl]amino]methyl]cyclohepta-2,4,6-triene-1-carbaldehyde
CID 130216236
3-diphenylphosphanylcyclopenta-2,4-diene-1-carbaldehyde
CID 175236058
(2S)-5-oxo-2H-furan-2-carbaldehyde
CID 163953741
(5R)-5-ethenyl-1,2-dimethylcyclopenta-1,3-diene
CID 163738660
2,3-dimethylcycloprop-2-ene-1-carbaldehyde
CID 12721589
1,3,6-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 175145717
1,2,5-trimethylcyclopenta-1,3-diene;zirconium
CID 174480219

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde?
The IUPAC name of 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde (CID 144624447) is 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde?
The canonical SMILES for 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde is CC1=C(S)C=CC(C=O)C=C1.
What is the InChIKey of 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde?
The InChIKey is QJCRDZFDYVTAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-7-2-3-8(6-10)4-5-9(7)11/h2-6,8,11H,1H3.
What are the key properties of 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde?
4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde has a molecular weight of 166.25 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-sulfanylcyclohepta-2,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 144624447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).