2-octoxy-1,5-dithiocane

C14H28OS2 — CID 20731374

IUPAC2-octoxy-1,5-dithiocane
SMILESCCCCCCCCOC1CCSCCCS1
InChIInChI=1S/C14H28OS2/c1-2-3-4-5-6-7-10-15-14-9-13-16-11-8-12-17-14/h14H,2-13H2,1H3
InChIKeyPWWISYONHOHWOV-UHFFFAOYSA-N
MW276.51 g/mol
LogP4.95
Rot. Bonds8

About 2-octoxy-1,5-dithiocane

2-octoxy-1,5-dithiocane (PubChem CID 20731374) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 2-octoxy-1,5-dithiocane.

Molecular Properties

Compound Name2-octoxy-1,5-dithiocane
PubChem CID20731374
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC Name2-octoxy-1,5-dithiocane
SMILESCCCCCCCCOC1CCSCCCS1
InChIInChI=1S/C14H28OS2/c1-2-3-4-5-6-7-10-15-14-9-13-16-11-8-12-17-14/h14H,2-13H2,1H3
InChIKeyPWWISYONHOHWOV-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.51
LogP ≤ 54.95
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 2-octoxy-1,5-dithiocane?
The IUPAC name of 2-octoxy-1,5-dithiocane (CID 20731374) is 2-octoxy-1,5-dithiocane.
What is the SMILES notation for 2-octoxy-1,5-dithiocane?
The canonical SMILES for 2-octoxy-1,5-dithiocane is CCCCCCCCOC1CCSCCCS1.
What is the InChIKey of 2-octoxy-1,5-dithiocane?
The InChIKey is PWWISYONHOHWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-2-3-4-5-6-7-10-15-14-9-13-16-11-8-12-17-14/h14H,2-13H2,1H3.
What are the key properties of 2-octoxy-1,5-dithiocane?
2-octoxy-1,5-dithiocane has a molecular weight of 276.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-1,5-dithiocane is sourced from PubChem (CID 20731374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).