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

C9H12O2S — CID 11019544

IUPAC2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESC=C/C=C/CC1C=CCS1(=O)=O
InChIInChI=1S/C9H12O2S/c1-2-3-4-6-9-7-5-8-12(9,10)11/h2-5,7,9H,1,6,8H2/b4-3+
InChIKeyXSKILCCYCNMTTE-ONEGZZNKSA-N
MW184.26 g/mol
LogP1.47
Rot. Bonds3

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

2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 11019544) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide
PubChem CID11019544
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESC=C/C=C/CC1C=CCS1(=O)=O
InChIInChI=1S/C9H12O2S/c1-2-3-4-6-9-7-5-8-12(9,10)11/h2-5,7,9H,1,6,8H2/b4-3+
InChIKeyXSKILCCYCNMTTE-ONEGZZNKSA-N
XLogP1.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 2,5-dihydro-2-methyl-, 1,1-dioxide
CID 22330
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
3a,7a-Dihydro-1H-1-benzothiophene-1,1-dione
CID 13511342
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
Thiophene, 2,3-dihydro-5-methyl-, 1,1-dioxide
CID 12266072
3-Vinyl-2,5-dihydrothiophene 1,1-dioxide
CID 13809521
5-Isopropenyl-2,3-dihydrothiophene 1,1-dioxide
CID 14362067
1-Cyclohexa-1,3-dien-1-ylsulfonylcyclohexa-1,3-diene
CID 123142155
Vinyl sulfolene
CID 129845775
(3E)-4-methyl-3-(3-methylbut-2-enylidene)thiophene 1,1-dioxide
CID 5469713
Thiacyclohex-3-ene, 1,1-dioxide
CID 140143
5-Ethylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 69312973

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide (CID 11019544) is 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide is C=C/C=C/CC1C=CCS1(=O)=O.
What is the InChIKey of 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is XSKILCCYCNMTTE-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12O2S/c1-2-3-4-6-9-7-5-8-12(9,10)11/h2-5,7,9H,1,6,8H2/b4-3+.
What are the key properties of 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide?
2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 184.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-penta-2,4-dienyl]-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 11019544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).