5-methyl-1,2,5-thiadiazocane 1,1-dioxide

C6H14N2O2S — CID 117015259

IUPAC5-methyl-1,2,5-thiadiazocane 1,1-dioxide
SMILESCN1CCCS(=O)(=O)NCC1
InChIInChI=1S/C6H14N2O2S/c1-8-4-2-6-11(9,10)7-3-5-8/h7H,2-6H2,1H3
InChIKeyXBWWSDCNKZUGEU-UHFFFAOYSA-N
MW178.26 g/mol
LogP-0.76
Rot. Bonds

About 5-methyl-1,2,5-thiadiazocane 1,1-dioxide

5-methyl-1,2,5-thiadiazocane 1,1-dioxide (PubChem CID 117015259) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 5-methyl-1,2,5-thiadiazocane 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-1,2,5-thiadiazocane 1,1-dioxide
PubChem CID117015259
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name5-methyl-1,2,5-thiadiazocane 1,1-dioxide
SMILESCN1CCCS(=O)(=O)NCC1
InChIInChI=1S/C6H14N2O2S/c1-8-4-2-6-11(9,10)7-3-5-8/h7H,2-6H2,1H3
InChIKeyXBWWSDCNKZUGEU-UHFFFAOYSA-N
XLogP-0.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,5-thiadiazocane 1,1-dioxide?
The IUPAC name of 5-methyl-1,2,5-thiadiazocane 1,1-dioxide (CID 117015259) is 5-methyl-1,2,5-thiadiazocane 1,1-dioxide.
What is the SMILES notation for 5-methyl-1,2,5-thiadiazocane 1,1-dioxide?
The canonical SMILES for 5-methyl-1,2,5-thiadiazocane 1,1-dioxide is CN1CCCS(=O)(=O)NCC1.
What is the InChIKey of 5-methyl-1,2,5-thiadiazocane 1,1-dioxide?
The InChIKey is XBWWSDCNKZUGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-8-4-2-6-11(9,10)7-3-5-8/h7H,2-6H2,1H3.
What are the key properties of 5-methyl-1,2,5-thiadiazocane 1,1-dioxide?
5-methyl-1,2,5-thiadiazocane 1,1-dioxide has a molecular weight of 178.26 g/mol, XLogP of -0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,5-thiadiazocane 1,1-dioxide is sourced from PubChem (CID 117015259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).