4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide

C8H17NO3S — CID 11095809

IUPAC4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide
SMILESCCCC[N+]1([O-])CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO3S/c1-2-3-4-9(10)5-7-13(11,12)8-6-9/h2-8H2,1H3
InChIKeyIMQISQCIHDVQPX-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.53
Rot. Bonds3

About 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide

4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide (PubChem CID 11095809) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide.

Molecular Properties

Compound Name4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide
PubChem CID11095809
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide
SMILESCCCC[N+]1([O-])CCS(=O)(=O)CC1
InChIInChI=1S/C8H17NO3S/c1-2-3-4-9(10)5-7-13(11,12)8-6-9/h2-8H2,1H3
InChIKeyIMQISQCIHDVQPX-UHFFFAOYSA-N
XLogP0.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide?
The IUPAC name of 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide (CID 11095809) is 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide.
What is the SMILES notation for 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide?
The canonical SMILES for 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide is CCCC[N+]1([O-])CCS(=O)(=O)CC1.
What is the InChIKey of 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide?
The InChIKey is IMQISQCIHDVQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-3-4-9(10)5-7-13(11,12)8-6-9/h2-8H2,1H3.
What are the key properties of 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide?
4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide has a molecular weight of 207.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-oxido-1,4-thiazinan-4-ium 1,1-dioxide is sourced from PubChem (CID 11095809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).