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

C12H21NO4S — CID 55148048

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H21NO4S/c1-9-2-3-10(12(14)15)11(8-9)13-4-6-18(16,17)7-5-13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyLWIGTVOYHIXECT-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.61
Rot. Bonds2

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

2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 55148048) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID55148048
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H21NO4S/c1-9-2-3-10(12(14)15)11(8-9)13-4-6-18(16,17)7-5-13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyLWIGTVOYHIXECT-UHFFFAOYSA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid (CID 55148048) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(N2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is LWIGTVOYHIXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9-2-3-10(12(14)15)11(8-9)13-4-6-18(16,17)7-5-13/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.61, 2 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-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 55148048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).