5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene

C16H26S — CID 123353264

IUPAC5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene
SMILESCC=C(C)C(C=CC(C)SC)=CC=CCCC
InChIInChI=1S/C16H26S/c1-6-8-9-10-11-16(14(3)7-2)13-12-15(4)17-5/h7,9-13,15H,6,8H2,1-5H3
InChIKeyHZEFHUPAXMKSTP-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.54
Rot. Bonds7

About 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene

5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene (PubChem CID 123353264) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene.

Molecular Properties

Compound Name5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene
PubChem CID123353264
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene
SMILESCC=C(C)C(C=CC(C)SC)=CC=CCCC
InChIInChI=1S/C16H26S/c1-6-8-9-10-11-16(14(3)7-2)13-12-15(4)17-5/h7,9-13,15H,6,8H2,1-5H3
InChIKeyHZEFHUPAXMKSTP-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2E)-
CID 6442043
2,6-Octadiene, 3,7-dimethyl-1-(methylthio)-, (2Z)-
CID 6442039
2-Propenyl-1-propenyl disulfide
CID 129712287
2-Methyl-1-(2-methyl-1-prop-2-enylsulfanylprop-2-enyl)cyclopenta-1,3-diene
CID 134360824
(2E,6E,10E)-2,6,10-trimethyl-1-methylsulfanyldodeca-2,6,10-triene
CID 155935613
(3Z,6Z,8Z,9Z)-4-[(E)-3-fluoro-1-methylsulfanylprop-1-enyl]-6,7-dimethyl-8-prop-2-enylidenedodeca-1,3,6,9,11-pentaene
CID 126516765
1-[(2E,4E)-3-ethenyl-5-fluoroocta-2,4,6-trien-2-yl]-1-ethyl-1,1-dimethylthiirane
CID 129140553
(3Z,5Z,7Z,9Z)-2,9,10-trifluoro-5-(fluoromethylidene)-3,8-dimethyl-7-[(E)-2-methylsulfanylethenyl]undeca-1,3,7,9-tetraene
CID 138511414
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
CID 139457504
(2E,4E,6Z)-5-fluoro-7-(2-methylsulfanylethyl)deca-2,4,6-triene
CID 167074445
(3Z,7Z,9E)-10-fluoro-3-[(1Z,3E)-4-fluoropenta-1,3-dienyl]-6-methylidene-1-thiacycloundeca-3,7,9-triene
CID 167281450
Ethylfurfuryl sulfide
CID 528326

Frequently Asked Questions

What is the IUPAC name of 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
The IUPAC name of 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene (CID 123353264) is 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene.
What is the SMILES notation for 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
The canonical SMILES for 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene is CC=C(C)C(C=CC(C)SC)=CC=CCCC.
What is the InChIKey of 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
The InChIKey is HZEFHUPAXMKSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-6-8-9-10-11-16(14(3)7-2)13-12-15(4)17-5/h7,9-13,15H,6,8H2,1-5H3.
What are the key properties of 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene?
5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene has a molecular weight of 250.45 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-en-2-yl-2-methylsulfanylundeca-3,5,7-triene is sourced from PubChem (CID 123353264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).