3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide

C7H15NO3S2 — CID 58363628

IUPAC3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide
SMILESCC(C)(C)C1CS(=O)(=O)CS(=O)N1
InChIInChI=1S/C7H15NO3S2/c1-7(2,3)6-4-13(10,11)5-12(9)8-6/h6,8H,4-5H2,1-3H3
InChIKeyQTUFWBFNAZJLGK-UHFFFAOYSA-N
MW225.33 g/mol
LogP0.04
Rot. Bonds

About 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide

3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide (PubChem CID 58363628) has the molecular formula C7H15NO3S2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide.

Molecular Properties

Compound Name3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide
PubChem CID58363628
Molecular FormulaC7H15NO3S2
Molecular Weight225.33 g/mol
Exact Mass225.05
IUPAC Name3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide
SMILESCC(C)(C)C1CS(=O)(=O)CS(=O)N1
InChIInChI=1S/C7H15NO3S2/c1-7(2,3)6-4-13(10,11)5-12(9)8-6/h6,8H,4-5H2,1-3H3
InChIKeyQTUFWBFNAZJLGK-UHFFFAOYSA-N
XLogP0.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-ditert-butylthietane 1,1-dioxide
CID 176847723
3-(5-tert-butyl-2-ethylpiperazin-1-yl)thiolane 1,1-dioxide
CID 64932588
5-methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
CID 66233318
3-[(2-methylpropan-2-yl)oxy]thietane 1,1-dioxide
CID 171454190
4-tert-butyl-1-methylidene-1,2-thiazolidine 1-oxide
CID 158583901
2-tert-butyl-1-oxo-1,3-thiazolidin-4-one
CID 20804964
3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84634983
3-tert-butyl-4-methyl-1,4-thiazinane 1,1-dioxide
CID 90181177
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
CID 64949167
2-(1,1-dioxothian-4-yl)propan-2-amine
CID 82604372
4-tert-butyl-3-propan-2-yl-1,3-thiazolidine 1,1-dioxide
CID 118445885
5-bromo-3-tert-butyl-7-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84646356

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide?
The IUPAC name of 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide (CID 58363628) is 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide.
What is the SMILES notation for 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide?
The canonical SMILES for 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide is CC(C)(C)C1CS(=O)(=O)CS(=O)N1.
What is the InChIKey of 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide?
The InChIKey is QTUFWBFNAZJLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S2/c1-7(2,3)6-4-13(10,11)5-12(9)8-6/h6,8H,4-5H2,1-3H3.
What are the key properties of 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide?
3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide has a molecular weight of 225.33 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,5,2-dithiazinane 1,5,5-trioxide is sourced from PubChem (CID 58363628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).