2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane

C21H30O2S — CID 13443332

IUPAC2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane
SMILESC/C(=C\CSc1ccccc1)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C21H30O2S/c1-18(14-16-24-20-11-4-3-5-12-20)9-8-10-19(2)17-23-21-13-6-7-15-22-21/h3-5,10-12,14,21H,6-9,13,15-17H2,1-2H3/b18-14+,19-10+
InChIKeyNXDROAFPPAEKOB-OEKAKLLGSA-N
MW346.54 g/mol
LogP5.99
Rot. Bonds9

About 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane

2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane (PubChem CID 13443332) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane
PubChem CID13443332
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane
SMILESC/C(=C\CSc1ccccc1)CC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C21H30O2S/c1-18(14-16-24-20-11-4-3-5-12-20)9-8-10-19(2)17-23-21-13-6-7-15-22-21/h3-5,10-12,14,21H,6-9,13,15-17H2,1-2H3/b18-14+,19-10+
InChIKeyNXDROAFPPAEKOB-OEKAKLLGSA-N
XLogP5.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane (CID 13443332) is 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane is C/C(=C\CSc1ccccc1)CC/C=C(\C)COC1CCCCO1.
What is the InChIKey of 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane?
The InChIKey is NXDROAFPPAEKOB-OEKAKLLGSA-N. The full InChI is InChI=1S/C21H30O2S/c1-18(14-16-24-20-11-4-3-5-12-20)9-8-10-19(2)17-23-21-13-6-7-15-22-21/h3-5,10-12,14,21H,6-9,13,15-17H2,1-2H3/b18-14+,19-10+.
What are the key properties of 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane?
2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane has a molecular weight of 346.54 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-2,6-dimethyl-8-phenylsulfanylocta-2,6-dienoxy]oxane is sourced from PubChem (CID 13443332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).