2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C13H23NO4S — CID 80698925

IUPAC2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C)CCC(N2CCS(=O)(=O)CC2CC(=O)O)C1
InChIInChI=1S/C13H23NO4S/c1-13(2)4-3-10(8-13)14-5-6-19(17,18)9-11(14)7-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyYJNZVXLGLGTIHF-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.14
Rot. Bonds3

About 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80698925) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80698925
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1(C)CCC(N2CCS(=O)(=O)CC2CC(=O)O)C1
InChIInChI=1S/C13H23NO4S/c1-13(2)4-3-10(8-13)14-5-6-19(17,18)9-11(14)7-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyYJNZVXLGLGTIHF-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80698925) is 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC1(C)CCC(N2CCS(=O)(=O)CC2CC(=O)O)C1.
What is the InChIKey of 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is YJNZVXLGLGTIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-13(2)4-3-10(8-13)14-5-6-19(17,18)9-11(14)7-12(15)16/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylcyclopentyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80698925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).