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

C16H28OS — CID 143517626

IUPACethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
SMILESC/C=C\C(=C/C(=C\C)C1CCOCC1)SC.CC
InChIInChI=1S/C14H22OS.C2H6/c1-4-6-14(16-3)11-12(5-2)13-7-9-15-10-8-13;1-2/h4-6,11,13H,7-10H2,1-3H3;1-2H3/b6-4-,12-5+,14-11+;
InChIKeyPVVZMEJCCGXUBB-YRFRQTDFSA-N
MW268.47 g/mol
LogP5.21
Rot. Bonds4

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

ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane (PubChem CID 143517626) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane.

Molecular Properties

Compound Nameethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
PubChem CID143517626
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Nameethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
SMILESC/C=C\C(=C/C(=C\C)C1CCOCC1)SC.CC
InChIInChI=1S/C14H22OS.C2H6/c1-4-6-14(16-3)11-12(5-2)13-7-9-15-10-8-13;1-2/h4-6,11,13H,7-10H2,1-3H3;1-2H3/b6-4-,12-5+,14-11+;
InChIKeyPVVZMEJCCGXUBB-YRFRQTDFSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
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,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane
CID 167215789
4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane
CID 143517627

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
The IUPAC name of ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane (CID 143517626) is ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane.
What is the SMILES notation for ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
The canonical SMILES for ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane is C/C=C\C(=C/C(=C\C)C1CCOCC1)SC.CC.
What is the InChIKey of ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
The InChIKey is PVVZMEJCCGXUBB-YRFRQTDFSA-N. The full InChI is InChI=1S/C14H22OS.C2H6/c1-4-6-14(16-3)11-12(5-2)13-7-9-15-10-8-13;1-2/h4-6,11,13H,7-10H2,1-3H3;1-2H3/b6-4-,12-5+,14-11+;.
What are the key properties of ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane?
ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane has a molecular weight of 268.47 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2Z,4E,6Z)-5-methylsulfanylocta-2,4,6-trien-3-yl]oxane is sourced from PubChem (CID 143517626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).