1-hexoxysulfanyloxyhexane

C12H26O2S — CID 14747171

IUPAC1-hexoxysulfanyloxyhexane
SMILESCCCCCCOSOCCCCCC
InChIInChI=1S/C12H26O2S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyDPMZURIBCQYDTE-UHFFFAOYSA-N
MW234.40 g/mol
LogP4.74
Rot. Bonds12

About 1-hexoxysulfanyloxyhexane

1-hexoxysulfanyloxyhexane (PubChem CID 14747171) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 1-hexoxysulfanyloxyhexane.

Molecular Properties

Compound Name1-hexoxysulfanyloxyhexane
PubChem CID14747171
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name1-hexoxysulfanyloxyhexane
SMILESCCCCCCOSOCCCCCC
InChIInChI=1S/C12H26O2S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyDPMZURIBCQYDTE-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexoxysulfanyloxyhexane?
The IUPAC name of 1-hexoxysulfanyloxyhexane (CID 14747171) is 1-hexoxysulfanyloxyhexane.
What is the SMILES notation for 1-hexoxysulfanyloxyhexane?
The canonical SMILES for 1-hexoxysulfanyloxyhexane is CCCCCCOSOCCCCCC.
What is the InChIKey of 1-hexoxysulfanyloxyhexane?
The InChIKey is DPMZURIBCQYDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-hexoxysulfanyloxyhexane?
1-hexoxysulfanyloxyhexane has a molecular weight of 234.40 g/mol, XLogP of 4.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxysulfanyloxyhexane is sourced from PubChem (CID 14747171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).