1-oxa-2,3-dithiacycloundecane

C8H16OS2 — CID 87474535

IUPAC1-oxa-2,3-dithiacycloundecane
SMILESC1CCCCSSOCCC1
InChIInChI=1S/C8H16OS2/c1-2-4-6-8-10-11-9-7-5-3-1/h1-8H2
InChIKeyVJVLQIWFIBIUIF-UHFFFAOYSA-N
MW192.35 g/mol
LogP3.65
Rot. Bonds

About 1-oxa-2,3-dithiacycloundecane

1-oxa-2,3-dithiacycloundecane (PubChem CID 87474535) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 1-oxa-2,3-dithiacycloundecane.

Molecular Properties

Compound Name1-oxa-2,3-dithiacycloundecane
PubChem CID87474535
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name1-oxa-2,3-dithiacycloundecane
SMILESC1CCCCSSOCCC1
InChIInChI=1S/C8H16OS2/c1-2-4-6-8-10-11-9-7-5-3-1/h1-8H2
InChIKeyVJVLQIWFIBIUIF-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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-oxa-2,3-dithiacycloundecane?
The IUPAC name of 1-oxa-2,3-dithiacycloundecane (CID 87474535) is 1-oxa-2,3-dithiacycloundecane.
What is the SMILES notation for 1-oxa-2,3-dithiacycloundecane?
The canonical SMILES for 1-oxa-2,3-dithiacycloundecane is C1CCCCSSOCCC1.
What is the InChIKey of 1-oxa-2,3-dithiacycloundecane?
The InChIKey is VJVLQIWFIBIUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-2-4-6-8-10-11-9-7-5-3-1/h1-8H2.
What are the key properties of 1-oxa-2,3-dithiacycloundecane?
1-oxa-2,3-dithiacycloundecane has a molecular weight of 192.35 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-2,3-dithiacycloundecane is sourced from PubChem (CID 87474535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).