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

C12H21NO4S — CID 61289767

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21NO4S/c1-10-2-4-12(5-3-10,11(14)15)13-6-8-18(16,17)9-7-13/h10H,2-9H2,1H3,(H,14,15)
InChIKeyNIAOIDFIVRJHFS-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.75
Rot. Bonds2

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

1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61289767) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID61289767
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H21NO4S/c1-10-2-4-12(5-3-10,11(14)15)13-6-8-18(16,17)9-7-13/h10H,2-9H2,1H3,(H,14,15)
InChIKeyNIAOIDFIVRJHFS-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid (CID 61289767) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is NIAOIDFIVRJHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-10-2-4-12(5-3-10,11(14)15)13-6-8-18(16,17)9-7-13/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61289767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).