octane;oxo(sulfanyl)sulfanium

C8H19OS2+ — CID 172788887

IUPACoctane;oxo(sulfanyl)sulfanium
SMILESCCCCCCCC.O=[S+]S
InChIInChI=1S/C8H18.OS2/c1-3-5-7-8-6-4-2;1-3-2/h3-8H2,1-2H3;/p+1
InChIKeyPHBDRNKGLOVWME-UHFFFAOYSA-O
MW195.37 g/mol
LogP3.63
Rot. Bonds5

About octane;oxo(sulfanyl)sulfanium

octane;oxo(sulfanyl)sulfanium (PubChem CID 172788887) has the molecular formula C8H19OS2+ and a molecular weight of 195.37 g/mol. Its IUPAC name is octane;oxo(sulfanyl)sulfanium.

Molecular Properties

Compound Nameoctane;oxo(sulfanyl)sulfanium
PubChem CID172788887
Molecular FormulaC8H19OS2+
Molecular Weight195.37 g/mol
Exact Mass195.09
IUPAC Nameoctane;oxo(sulfanyl)sulfanium
SMILESCCCCCCCC.O=[S+]S
InChIInChI=1S/C8H18.OS2/c1-3-5-7-8-6-4-2;1-3-2/h3-8H2,1-2H3;/p+1
InChIKeyPHBDRNKGLOVWME-UHFFFAOYSA-O
XLogP3.63
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
heptahectane
CID 123338944
dopentacontahectane
CID 23391374

Frequently Asked Questions

What is the IUPAC name of octane;oxo(sulfanyl)sulfanium?
The IUPAC name of octane;oxo(sulfanyl)sulfanium (CID 172788887) is octane;oxo(sulfanyl)sulfanium.
What is the SMILES notation for octane;oxo(sulfanyl)sulfanium?
The canonical SMILES for octane;oxo(sulfanyl)sulfanium is CCCCCCCC.O=[S+]S.
What is the InChIKey of octane;oxo(sulfanyl)sulfanium?
The InChIKey is PHBDRNKGLOVWME-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18.OS2/c1-3-5-7-8-6-4-2;1-3-2/h3-8H2,1-2H3;/p+1.
What are the key properties of octane;oxo(sulfanyl)sulfanium?
octane;oxo(sulfanyl)sulfanium has a molecular weight of 195.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octane;oxo(sulfanyl)sulfanium is sourced from PubChem (CID 172788887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).