4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide

C6H14BrNO2S — CID 3056932

IUPAC4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide
SMILESC[N+]1(C)CCS(=O)(=O)CC1.[Br-]
InChIInChI=1S/C6H14NO2S.BrH/c1-7(2)3-5-10(8,9)6-4-7;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeySFBJREMSNRJCRU-UHFFFAOYSA-M
MW244.15 g/mol
LogP-3.50
Rot. Bonds

About 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide

4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide (PubChem CID 3056932) has the molecular formula C6H14BrNO2S and a molecular weight of 244.15 g/mol. Its IUPAC name is 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide.

Molecular Properties

Compound Name4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide
PubChem CID3056932
Molecular FormulaC6H14BrNO2S
Molecular Weight244.15 g/mol
Exact Mass242.99
IUPAC Name4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide
SMILESC[N+]1(C)CCS(=O)(=O)CC1.[Br-]
InChIInChI=1S/C6H14NO2S.BrH/c1-7(2)3-5-10(8,9)6-4-7;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeySFBJREMSNRJCRU-UHFFFAOYSA-M
XLogP-3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide?
The IUPAC name of 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide (CID 3056932) is 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide.
What is the SMILES notation for 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide?
The canonical SMILES for 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide is C[N+]1(C)CCS(=O)(=O)CC1.[Br-].
What is the InChIKey of 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide?
The InChIKey is SFBJREMSNRJCRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO2S.BrH/c1-7(2)3-5-10(8,9)6-4-7;/h3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide?
4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide has a molecular weight of 244.15 g/mol, XLogP of -3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,4-thiazinan-4-ium 1,1-dioxide bromide is sourced from PubChem (CID 3056932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).