1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide

C10H12O2S — CID 11008860

IUPAC1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide
SMILESO=S1(=O)CC#CCCCCC#CC1
InChIInChI=1S/C10H12O2S/c11-13(12)9-7-5-3-1-2-4-6-8-10-13/h1-4,9-10H2
InChIKeyUZXVHYZZOAZRCE-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.98
Rot. Bonds

About 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide

1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide (PubChem CID 11008860) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide.

Molecular Properties

Compound Name1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide
PubChem CID11008860
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide
SMILESO=S1(=O)CC#CCCCCC#CC1
InChIInChI=1S/C10H12O2S/c11-13(12)9-7-5-3-1-2-4-6-8-10-13/h1-4,9-10H2
InChIKeyUZXVHYZZOAZRCE-UHFFFAOYSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide?
The IUPAC name of 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide (CID 11008860) is 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide.
What is the SMILES notation for 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide?
The canonical SMILES for 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide is O=S1(=O)CC#CCCCCC#CC1.
What is the InChIKey of 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide?
The InChIKey is UZXVHYZZOAZRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c11-13(12)9-7-5-3-1-2-4-6-8-10-13/h1-4,9-10H2.
What are the key properties of 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide?
1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide has a molecular weight of 196.27 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ6-thiacycloundeca-3,9-diyne 1,1-dioxide is sourced from PubChem (CID 11008860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).