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

C8H14O2S — CID 13441953

IUPAC2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1C=CC(CC)S1(=O)=O
InChIInChI=1S/C8H14O2S/c1-3-7-5-6-8(4-2)11(7,9)10/h5-8H,3-4H2,1-2H3
InChIKeyNEJPWPBPMFYLMW-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.53
Rot. Bonds2

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

2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 13441953) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID13441953
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCC1C=CC(CC)S1(=O)=O
InChIInChI=1S/C8H14O2S/c1-3-7-5-6-8(4-2)11(7,9)10/h5-8H,3-4H2,1-2H3
InChIKeyNEJPWPBPMFYLMW-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'}

Analyze 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide (CID 13441953) is 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide is CCC1C=CC(CC)S1(=O)=O.
What is the InChIKey of 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is NEJPWPBPMFYLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-7-5-6-8(4-2)11(7,9)10/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide?
2,5-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 2,5-diethyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 13441953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).