1-oxa-2,3-dithiacyclododecane

C9H18OS2 — CID 87474961

IUPAC1-oxa-2,3-dithiacyclododecane
SMILESC1CCCCOSSCCCC1
InChIInChI=1S/C9H18OS2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-9H2
InChIKeyUAXJWPOAOSTLPK-UHFFFAOYSA-N
MW206.38 g/mol
LogP4.04
Rot. Bonds

About 1-oxa-2,3-dithiacyclododecane

1-oxa-2,3-dithiacyclododecane (PubChem CID 87474961) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1-oxa-2,3-dithiacyclododecane.

Molecular Properties

Compound Name1-oxa-2,3-dithiacyclododecane
PubChem CID87474961
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name1-oxa-2,3-dithiacyclododecane
SMILESC1CCCCOSSCCCC1
InChIInChI=1S/C9H18OS2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-9H2
InChIKeyUAXJWPOAOSTLPK-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 54.04
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-dithiacyclododecane?
The IUPAC name of 1-oxa-2,3-dithiacyclododecane (CID 87474961) is 1-oxa-2,3-dithiacyclododecane.
What is the SMILES notation for 1-oxa-2,3-dithiacyclododecane?
The canonical SMILES for 1-oxa-2,3-dithiacyclododecane is C1CCCCOSSCCCC1.
What is the InChIKey of 1-oxa-2,3-dithiacyclododecane?
The InChIKey is UAXJWPOAOSTLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-9H2.
What are the key properties of 1-oxa-2,3-dithiacyclododecane?
1-oxa-2,3-dithiacyclododecane has a molecular weight of 206.38 g/mol, XLogP of 4.04, 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-dithiacyclododecane is sourced from PubChem (CID 87474961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).