3-butylsulfanylthiolane 1,1-dioxide

C8H16O2S2 — CID 71365274

IUPAC3-butylsulfanylthiolane 1,1-dioxide
SMILESCCCCSC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16O2S2/c1-2-3-5-11-8-4-6-12(9,10)7-8/h8H,2-7H2,1H3
InChIKeyLQIRNPJKABXYTI-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.71
Rot. Bonds4

About 3-butylsulfanylthiolane 1,1-dioxide

3-butylsulfanylthiolane 1,1-dioxide (PubChem CID 71365274) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 3-butylsulfanylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-butylsulfanylthiolane 1,1-dioxide
PubChem CID71365274
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name3-butylsulfanylthiolane 1,1-dioxide
SMILESCCCCSC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16O2S2/c1-2-3-5-11-8-4-6-12(9,10)7-8/h8H,2-7H2,1H3
InChIKeyLQIRNPJKABXYTI-UHFFFAOYSA-N
XLogP1.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.71
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-butylsulfanylthiolane 1,1-dioxide?
The IUPAC name of 3-butylsulfanylthiolane 1,1-dioxide (CID 71365274) is 3-butylsulfanylthiolane 1,1-dioxide.
What is the SMILES notation for 3-butylsulfanylthiolane 1,1-dioxide?
The canonical SMILES for 3-butylsulfanylthiolane 1,1-dioxide is CCCCSC1CCS(=O)(=O)C1.
What is the InChIKey of 3-butylsulfanylthiolane 1,1-dioxide?
The InChIKey is LQIRNPJKABXYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-2-3-5-11-8-4-6-12(9,10)7-8/h8H,2-7H2,1H3.
What are the key properties of 3-butylsulfanylthiolane 1,1-dioxide?
3-butylsulfanylthiolane 1,1-dioxide has a molecular weight of 208.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylthiolane 1,1-dioxide is sourced from PubChem (CID 71365274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).