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

C12H22O2S — CID 67001464

IUPAC3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCC1=C(CCCC)CS(=O)(=O)C1
InChIInChI=1S/C12H22O2S/c1-3-5-7-11-9-15(13,14)10-12(11)8-6-4-2/h3-10H2,1-2H3
InChIKeyJITGFDHJGWOSEX-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.09
Rot. Bonds6

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

3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 67001464) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID67001464
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCC1=C(CCCC)CS(=O)(=O)C1
InChIInChI=1S/C12H22O2S/c1-3-5-7-11-9-15(13,14)10-12(11)8-6-4-2/h3-10H2,1-2H3
InChIKeyJITGFDHJGWOSEX-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.09
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-dibutyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide (CID 67001464) is 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide is CCCCC1=C(CCCC)CS(=O)(=O)C1.
What is the InChIKey of 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is JITGFDHJGWOSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-5-7-11-9-15(13,14)10-12(11)8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide?
3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 230.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 67001464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).