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

C13H21NO5S — CID 107175741

IUPAC2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1CCCC1C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H21NO5S/c1-9-3-2-4-11(9)13(17)14-5-6-20(18,19)8-10(14)7-12(15)16/h9-11H,2-8H2,1H3,(H,15,16)
InChIKeyJBMGWMKVPSSPLC-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.52
Rot. Bonds3

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

2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 107175741) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID107175741
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1CCCC1C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H21NO5S/c1-9-3-2-4-11(9)13(17)14-5-6-20(18,19)8-10(14)7-12(15)16/h9-11H,2-8H2,1H3,(H,15,16)
InChIKeyJBMGWMKVPSSPLC-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 107175741) is 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC1CCCC1C(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is JBMGWMKVPSSPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-9-3-2-4-11(9)13(17)14-5-6-20(18,19)8-10(14)7-12(15)16/h9-11H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 107175741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).