3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide

C8H14O2S — CID 67001955

IUPAC3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1=C(CC)CS(=O)(=O)C1
InChIInChI=1S/C8H14O2S/c1-3-7-5-11(9,10)6-8(7)4-2/h3-6H2,1-2H3
InChIKeyFVECUSDSZJJVCH-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.53
Rot. Bonds2

About 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide

3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 67001955) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID67001955
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1=C(CC)CS(=O)(=O)C1
InChIInChI=1S/C8H14O2S/c1-3-7-5-11(9,10)6-8(7)4-2/h3-6H2,1-2H3
InChIKeyFVECUSDSZJJVCH-UHFFFAOYSA-N
XLogP1.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide (CID 67001955) is 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide is CCC1=C(CC)CS(=O)(=O)C1.
What is the InChIKey of 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is FVECUSDSZJJVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-7-5-11(9,10)6-8(7)4-2/h3-6H2,1-2H3.
What are the key properties of 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide?
3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 174.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 67001955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).