1,2-dioxa-3,4-dithiacycloundecane

C7H14O2S2 — CID 87474919

IUPAC1,2-dioxa-3,4-dithiacycloundecane
SMILESC1CCCOOSSCCC1
InChIInChI=1S/C7H14O2S2/c1-2-4-6-8-9-11-10-7-5-3-1/h1-7H2
InChIKeyJNIQYXWWQAGMFZ-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.20
Rot. Bonds

About 1,2-dioxa-3,4-dithiacycloundecane

1,2-dioxa-3,4-dithiacycloundecane (PubChem CID 87474919) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1,2-dioxa-3,4-dithiacycloundecane.

Molecular Properties

Compound Name1,2-dioxa-3,4-dithiacycloundecane
PubChem CID87474919
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name1,2-dioxa-3,4-dithiacycloundecane
SMILESC1CCCOOSSCCC1
InChIInChI=1S/C7H14O2S2/c1-2-4-6-8-9-11-10-7-5-3-1/h1-7H2
InChIKeyJNIQYXWWQAGMFZ-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 1,2-dioxa-3,4-dithiacycloundecane?
The IUPAC name of 1,2-dioxa-3,4-dithiacycloundecane (CID 87474919) is 1,2-dioxa-3,4-dithiacycloundecane.
What is the SMILES notation for 1,2-dioxa-3,4-dithiacycloundecane?
The canonical SMILES for 1,2-dioxa-3,4-dithiacycloundecane is C1CCCOOSSCCC1.
What is the InChIKey of 1,2-dioxa-3,4-dithiacycloundecane?
The InChIKey is JNIQYXWWQAGMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-2-4-6-8-9-11-10-7-5-3-1/h1-7H2.
What are the key properties of 1,2-dioxa-3,4-dithiacycloundecane?
1,2-dioxa-3,4-dithiacycloundecane has a molecular weight of 194.32 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioxa-3,4-dithiacycloundecane is sourced from PubChem (CID 87474919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).