4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane

C14H22OS — CID 143517627

IUPAC4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
SMILESC/C=C\C(=C/C(=C\C)C1CCOCC1)SC
InChIInChI=1S/C14H22OS/c1-4-6-14(16-3)11-12(5-2)13-7-9-15-10-8-13/h4-6,11,13H,7-10H2,1-3H3/b6-4-,12-5+,14-11+
InChIKeyMABQGPKAOQQMFT-IVAIWEIBSA-N
MW238.40 g/mol
LogP4.18
Rot. Bonds4

About 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane

4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane (PubChem CID 143517627) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane.

Molecular Properties

Compound Name4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
PubChem CID143517627
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
SMILESC/C=C\C(=C/C(=C\C)C1CCOCC1)SC
InChIInChI=1S/C14H22OS/c1-4-6-14(16-3)11-12(5-2)13-7-9-15-10-8-13/h4-6,11,13H,7-10H2,1-3H3/b6-4-,12-5+,14-11+
InChIKeyMABQGPKAOQQMFT-IVAIWEIBSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane with MolForge

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Related Compounds

4-Penta-2,4-dien-2-yloxane
CID 123816222
6-(2-Methyl-4-propoxybutylidene)-2-methylsulfanylcyclohexa-1,3-diene
CID 123844505
ethane;(3Z)-2-methylhexa-1,3,5-triene;4-methyloxane
CID 142324708
ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
CID 143517626
4-[(3Z)-hexa-1,3,5-trien-2-yl]oxane
CID 144151157
(2S,4R)-2-methoxy-4-[(Z)-prop-1-enyl]thiane
CID 153213014
4-(5-Methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane
CID 163498361
4-[(2Z,4Z)-hepta-2,4,6-trien-3-yl]oxane
CID 166778312
(2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol
CID 167210204
4-[(3E)-hexa-1,3,5-trien-3-yl]oxane
CID 143062740

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
The IUPAC name of 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane (CID 143517627) is 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane.
What is the SMILES notation for 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
The canonical SMILES for 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane is C/C=C\C(=C/C(=C\C)C1CCOCC1)SC.
What is the InChIKey of 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
The InChIKey is MABQGPKAOQQMFT-IVAIWEIBSA-N. The full InChI is InChI=1S/C14H22OS/c1-4-6-14(16-3)11-12(5-2)13-7-9-15-10-8-13/h4-6,11,13H,7-10H2,1-3H3/b6-4-,12-5+,14-11+.
What are the key properties of 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane has a molecular weight of 238.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane is sourced from PubChem (CID 143517627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).