4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine

C21H33NOS — CID 155811540

IUPAC4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine
SMILESC/C(=C\CCc1ccoc1)CC/C=C(\C)CCCN1CCSCC1
InChIInChI=1S/C21H33NOS/c1-19(8-4-10-21-11-15-23-18-21)6-3-7-20(2)9-5-12-22-13-16-24-17-14-22/h7-8,11,15,18H,3-6,9-10,12-14,16-17H2,1-2H3/b19-8+,20-7+
InChIKeyJCSQOBNZHVQTBE-XVWUSZKISA-N
MW347.57 g/mol
LogP5.71
Rot. Bonds10

About 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine

4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine (PubChem CID 155811540) has the molecular formula C21H33NOS and a molecular weight of 347.57 g/mol. Its IUPAC name is 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine.

Molecular Properties

Compound Name4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine
PubChem CID155811540
Molecular FormulaC21H33NOS
Molecular Weight347.57 g/mol
Exact Mass347.23
IUPAC Name4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine
SMILESC/C(=C\CCc1ccoc1)CC/C=C(\C)CCCN1CCSCC1
InChIInChI=1S/C21H33NOS/c1-19(8-4-10-21-11-15-23-18-21)6-3-7-20(2)9-5-12-22-13-16-24-17-14-22/h7-8,11,15,18H,3-6,9-10,12-14,16-17H2,1-2H3/b19-8+,20-7+
InChIKeyJCSQOBNZHVQTBE-XVWUSZKISA-N
XLogP5.71
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.57
LogP ≤ 55.71
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 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine?
The IUPAC name of 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine (CID 155811540) is 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine.
What is the SMILES notation for 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine?
The canonical SMILES for 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine is C/C(=C\CCc1ccoc1)CC/C=C(\C)CCCN1CCSCC1.
What is the InChIKey of 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine?
The InChIKey is JCSQOBNZHVQTBE-XVWUSZKISA-N. The full InChI is InChI=1S/C21H33NOS/c1-19(8-4-10-21-11-15-23-18-21)6-3-7-20(2)9-5-12-22-13-16-24-17-14-22/h7-8,11,15,18H,3-6,9-10,12-14,16-17H2,1-2H3/b19-8+,20-7+.
What are the key properties of 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine?
4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine has a molecular weight of 347.57 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine is sourced from PubChem (CID 155811540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).