4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide

C13H19NO2S — CID 163952146

IUPAC4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)C=CC=C(N2CCS(=O)(=O)CC2)C=C1
InChIInChI=1S/C13H19NO2S/c1-13(2)6-3-4-12(5-7-13)14-8-10-17(15,16)11-9-14/h3-7H,8-11H2,1-2H3
InChIKeySAGJWWMSQYHIIM-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.75
Rot. Bonds1

About 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide

4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 163952146) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID163952146
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide
SMILESCC1(C)C=CC=C(N2CCS(=O)(=O)CC2)C=C1
InChIInChI=1S/C13H19NO2S/c1-13(2)6-3-4-12(5-7-13)14-8-10-17(15,16)11-9-14/h3-7H,8-11H2,1-2H3
InChIKeySAGJWWMSQYHIIM-UHFFFAOYSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide (CID 163952146) is 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide is CC1(C)C=CC=C(N2CCS(=O)(=O)CC2)C=C1.
What is the InChIKey of 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is SAGJWWMSQYHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2)6-3-4-12(5-7-13)14-8-10-17(15,16)11-9-14/h3-7H,8-11H2,1-2H3.
What are the key properties of 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide?
4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 253.37 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 163952146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).