3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal

C12H20O2S — CID 123293858

IUPAC3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal
SMILESCC(C)=CC=CC(C)(CC=O)SC(C)O
InChIInChI=1S/C12H20O2S/c1-10(2)6-5-7-12(4,8-9-13)15-11(3)14/h5-7,9,11,14H,8H2,1-4H3
InChIKeyFBPAVZGPHXMIED-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.93
Rot. Bonds6

About 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal

3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal (PubChem CID 123293858) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal.

Molecular Properties

Compound Name3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal
PubChem CID123293858
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal
SMILESCC(C)=CC=CC(C)(CC=O)SC(C)O
InChIInChI=1S/C12H20O2S/c1-10(2)6-5-7-12(4,8-9-13)15-11(3)14/h5-7,9,11,14H,8H2,1-4H3
InChIKeyFBPAVZGPHXMIED-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal?
The IUPAC name of 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal (CID 123293858) is 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal.
What is the SMILES notation for 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal?
The canonical SMILES for 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal is CC(C)=CC=CC(C)(CC=O)SC(C)O.
What is the InChIKey of 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal?
The InChIKey is FBPAVZGPHXMIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-10(2)6-5-7-12(4,8-9-13)15-11(3)14/h5-7,9,11,14H,8H2,1-4H3.
What are the key properties of 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal?
3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal has a molecular weight of 228.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethylsulfanyl)-3,7-dimethylocta-4,6-dienal is sourced from PubChem (CID 123293858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).