2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide

C11H18O2S — CID 13428434

IUPAC2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCC/C=C/C1C=CCS1(=O)=O
InChIInChI=1S/C11H18O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h6-9,11H,2-5,10H2,1H3/b8-6+
InChIKeyKWGPOURAFLRVHD-SOFGYWHQSA-N
MW214.33 g/mol
LogP2.48
Rot. Bonds5

About 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide

2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 13428434) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide
PubChem CID13428434
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCC/C=C/C1C=CCS1(=O)=O
InChIInChI=1S/C11H18O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h6-9,11H,2-5,10H2,1H3/b8-6+
InChIKeyKWGPOURAFLRVHD-SOFGYWHQSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.48
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'}

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Related Compounds

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
Thiophene, 2,5-dihydro-2-methyl-, 1,1-dioxide
CID 22330
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
(3S)-3-tert-butylsulfonylcycloheptene
CID 15550936
(1Z,3S)-3-tert-butylsulfonylcyclooctene
CID 15550937
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
(E)-oct-2-ene-1-sulfonic acid
CID 14449295
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
5-Methylsulfonylcyclooctene
CID 67958396

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide (CID 13428434) is 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide is CCCCC/C=C/C1C=CCS1(=O)=O.
What is the InChIKey of 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is KWGPOURAFLRVHD-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h6-9,11H,2-5,10H2,1H3/b8-6+.
What are the key properties of 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide?
2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 214.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 13428434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).