2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane

C16H22S — CID 167073834

IUPAC2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane
SMILESC=C/C=C(/C1=CC=CCC1)C1CC(CC)CS1
InChIInChI=1S/C16H22S/c1-3-8-15(14-9-6-5-7-10-14)16-11-13(4-2)12-17-16/h3,5-6,8-9,13,16H,1,4,7,10-12H2,2H3/b15-8-
InChIKeyCJJIETIIKCZSCH-NVNXTCNLSA-N
MW246.42 g/mol
LogP4.91
Rot. Bonds4

About 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane

2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane (PubChem CID 167073834) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane.

Molecular Properties

Compound Name2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane
PubChem CID167073834
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane
SMILESC=C/C=C(/C1=CC=CCC1)C1CC(CC)CS1
InChIInChI=1S/C16H22S/c1-3-8-15(14-9-6-5-7-10-14)16-11-13(4-2)12-17-16/h3,5-6,8-9,13,16H,1,4,7,10-12H2,2H3/b15-8-
InChIKeyCJJIETIIKCZSCH-NVNXTCNLSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane?
The IUPAC name of 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane (CID 167073834) is 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane.
What is the SMILES notation for 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane?
The canonical SMILES for 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane is C=C/C=C(/C1=CC=CCC1)C1CC(CC)CS1.
What is the InChIKey of 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane?
The InChIKey is CJJIETIIKCZSCH-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H22S/c1-3-8-15(14-9-6-5-7-10-14)16-11-13(4-2)12-17-16/h3,5-6,8-9,13,16H,1,4,7,10-12H2,2H3/b15-8-.
What are the key properties of 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane?
2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane has a molecular weight of 246.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-cyclohexa-1,3-dien-1-ylbuta-1,3-dienyl]-4-ethylthiolane is sourced from PubChem (CID 167073834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).