3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide

C8H14O2S2 — CID 12764580

IUPAC3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCCSC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H14O2S2/c1-2-3-5-11-8-4-6-12(9,10)7-8/h4,6,8H,2-3,5,7H2,1H3
InChIKeyXZPOCSIXLJBRHG-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.83
Rot. Bonds4

About 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide

3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 12764580) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID12764580
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCCSC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H14O2S2/c1-2-3-5-11-8-4-6-12(9,10)7-8/h4,6,8H,2-3,5,7H2,1H3
InChIKeyXZPOCSIXLJBRHG-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide (CID 12764580) is 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide is CCCCSC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is XZPOCSIXLJBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-2-3-5-11-8-4-6-12(9,10)7-8/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide?
3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 206.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 12764580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).