2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid

C13H23NO4S — CID 63068626

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H23NO4S/c1-2-10-3-4-11(13(15)16)12(9-10)14-5-7-19(17,18)8-6-14/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyOJVCGWZPQCDAMJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.00
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 63068626) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID63068626
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C13H23NO4S/c1-2-10-3-4-11(13(15)16)12(9-10)14-5-7-19(17,18)8-6-14/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyOJVCGWZPQCDAMJ-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-butan-2-ylpiperazin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63074579
2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 103540460
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63067084
4-ethyl-2-(4-ethyl-3-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 63620374
2-(4-ethylazepan-1-yl)cyclobutane-1-carboxylic acid
CID 80995975
2-(2,3-dimethylpiperidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 55146133
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 64579091
4-ethyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexane-1-carboxylic acid
CID 79935356
4-ethyl-2-(1,2,4-triazol-1-yl)cyclohexane-1-carboxylic acid
CID 63074249
2-(3,5-dimethylpiperidin-1-yl)-4-propylcyclohexane-1-carboxylic acid
CID 63069609
2-(3-methylpiperidin-1-yl)-4-propylcyclohexane-1-carboxylic acid
CID 63069621
2-(2,6-dimethylmorpholin-4-yl)-4-propylcyclohexane-1-carboxylic acid
CID 63068743

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid (CID 63068626) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(N2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is OJVCGWZPQCDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-2-10-3-4-11(13(15)16)12(9-10)14-5-7-19(17,18)8-6-14/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63068626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).