1-octylsulfonylsulfanyloctane

C16H34O2S2 — CID 24300

IUPAC1-octylsulfonylsulfanyloctane
SMILESCCCCCCCCSS(=O)(=O)CCCCCCCC
InChIInChI=1S/C16H34O2S2/c1-3-5-7-9-11-13-15-19-20(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyPGJQBDRKAOQYEB-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.77
Rot. Bonds15

About 1-octylsulfonylsulfanyloctane

1-octylsulfonylsulfanyloctane (PubChem CID 24300) has the molecular formula C16H34O2S2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-octylsulfonylsulfanyloctane.

Molecular Properties

Compound Name1-octylsulfonylsulfanyloctane
PubChem CID24300
Molecular FormulaC16H34O2S2
Molecular Weight322.58 g/mol
Exact Mass322.20
IUPAC Name1-octylsulfonylsulfanyloctane
SMILESCCCCCCCCSS(=O)(=O)CCCCCCCC
InChIInChI=1S/C16H34O2S2/c1-3-5-7-9-11-13-15-19-20(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyPGJQBDRKAOQYEB-UHFFFAOYSA-N
XLogP5.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-octylsulfonylsulfanyloctane?
The IUPAC name of 1-octylsulfonylsulfanyloctane (CID 24300) is 1-octylsulfonylsulfanyloctane.
What is the SMILES notation for 1-octylsulfonylsulfanyloctane?
The canonical SMILES for 1-octylsulfonylsulfanyloctane is CCCCCCCCSS(=O)(=O)CCCCCCCC.
What is the InChIKey of 1-octylsulfonylsulfanyloctane?
The InChIKey is PGJQBDRKAOQYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2S2/c1-3-5-7-9-11-13-15-19-20(17,18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 1-octylsulfonylsulfanyloctane?
1-octylsulfonylsulfanyloctane has a molecular weight of 322.58 g/mol, XLogP of 5.77, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylsulfonylsulfanyloctane is sourced from PubChem (CID 24300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).