2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide

C11H16O2S — CID 11820508

IUPAC2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESC=C/C=C/CCCC1C=CCS1(=O)=O
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h2-4,7,9,11H,1,5-6,8,10H2/b4-3+
InChIKeyMSZZBXRFKDAUOP-ONEGZZNKSA-N
MW212.31 g/mol
LogP2.25
Rot. Bonds5

About 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide

2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 11820508) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide
PubChem CID11820508
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESC=C/C=C/CCCC1C=CCS1(=O)=O
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h2-4,7,9,11H,1,5-6,8,10H2/b4-3+
InChIKeyMSZZBXRFKDAUOP-ONEGZZNKSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
(3S)-3-tert-butylsulfonylcycloheptene
CID 15550936
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
2,5-Dihexylthiophene 1,1-dioxide
CID 10613089
2,5-Diethyl-2,5-dihydrothiophene 1,1-dioxide
CID 13441953
2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 11019544
2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide
CID 13428434
2-Allyl-3-sulfolene
CID 13441948
2,5-Dipentyl-2,5-dihydrothiophene 1,1-dioxide
CID 13792329
(z)-2,5-Dihexyl-3-sulfolene
CID 13792331
2,5-Diheptyl-2,5-dihydrothiophene 1,1-dioxide
CID 13792333
2-(2-Heptynyl)-3-sulfolene
CID 15650152

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide (CID 11820508) is 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide is C=C/C=C/CCCC1C=CCS1(=O)=O.
What is the InChIKey of 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is MSZZBXRFKDAUOP-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h2-4,7,9,11H,1,5-6,8,10H2/b4-3+.
What are the key properties of 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 212.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 11820508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).