3-octylsulfinylthiolane 1,1-dioxide

C12H24O3S2 — CID 3713404

IUPAC3-octylsulfinylthiolane 1,1-dioxide
SMILESCCCCCCCCS(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S2/c1-2-3-4-5-6-7-9-16(13)12-8-10-17(14,15)11-12/h12H,2-11H2,1H3
InChIKeyLVQLIPAPFDQCOI-UHFFFAOYSA-N
MW280.45 g/mol
LogP2.28
Rot. Bonds8

About 3-octylsulfinylthiolane 1,1-dioxide

3-octylsulfinylthiolane 1,1-dioxide (PubChem CID 3713404) has the molecular formula C12H24O3S2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-octylsulfinylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-octylsulfinylthiolane 1,1-dioxide
PubChem CID3713404
Molecular FormulaC12H24O3S2
Molecular Weight280.45 g/mol
Exact Mass280.12
IUPAC Name3-octylsulfinylthiolane 1,1-dioxide
SMILESCCCCCCCCS(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24O3S2/c1-2-3-4-5-6-7-9-16(13)12-8-10-17(14,15)11-12/h12H,2-11H2,1H3
InChIKeyLVQLIPAPFDQCOI-UHFFFAOYSA-N
XLogP2.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.28
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-octylsulfinylthiolane 1,1-dioxide?
The IUPAC name of 3-octylsulfinylthiolane 1,1-dioxide (CID 3713404) is 3-octylsulfinylthiolane 1,1-dioxide.
What is the SMILES notation for 3-octylsulfinylthiolane 1,1-dioxide?
The canonical SMILES for 3-octylsulfinylthiolane 1,1-dioxide is CCCCCCCCS(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-octylsulfinylthiolane 1,1-dioxide?
The InChIKey is LVQLIPAPFDQCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S2/c1-2-3-4-5-6-7-9-16(13)12-8-10-17(14,15)11-12/h12H,2-11H2,1H3.
What are the key properties of 3-octylsulfinylthiolane 1,1-dioxide?
3-octylsulfinylthiolane 1,1-dioxide has a molecular weight of 280.45 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylsulfinylthiolane 1,1-dioxide is sourced from PubChem (CID 3713404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).