3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide

C11H20O2S — CID 67002063

IUPAC3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCCCC1=C(C)CS(=O)(=O)C1
InChIInChI=1S/C11H20O2S/c1-3-4-5-6-7-11-9-14(12,13)8-10(11)2/h3-9H2,1-2H3
InChIKeyQCUJGQSEKOVVPY-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.70
Rot. Bonds5

About 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide

3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 67002063) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID67002063
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCCCC1=C(C)CS(=O)(=O)C1
InChIInChI=1S/C11H20O2S/c1-3-4-5-6-7-11-9-14(12,13)8-10(11)2/h3-9H2,1-2H3
InChIKeyQCUJGQSEKOVVPY-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.70
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'}

Analyze 3-hexyl-4-methyl-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 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide (CID 67002063) is 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide is CCCCCCC1=C(C)CS(=O)(=O)C1.
What is the InChIKey of 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is QCUJGQSEKOVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-4-5-6-7-11-9-14(12,13)8-10(11)2/h3-9H2,1-2H3.
What are the key properties of 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 216.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 67002063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).