4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid

C11H17NO4S — CID 81451910

IUPAC4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)NC2COCC2C(=O)O)CCCS1
InChIInChI=1S/C11H17NO4S/c1-11(3-2-4-17-11)10(15)12-8-6-16-5-7(8)9(13)14/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyKDLCZEHBHDFZFK-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.49
Rot. Bonds3

About 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid

4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid (PubChem CID 81451910) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid
PubChem CID81451910
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)NC2COCC2C(=O)O)CCCS1
InChIInChI=1S/C11H17NO4S/c1-11(3-2-4-17-11)10(15)12-8-6-16-5-7(8)9(13)14/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyKDLCZEHBHDFZFK-UHFFFAOYSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid (CID 81451910) is 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid is CC1(C(=O)NC2COCC2C(=O)O)CCCS1.
What is the InChIKey of 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid?
The InChIKey is KDLCZEHBHDFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-11(3-2-4-17-11)10(15)12-8-6-16-5-7(8)9(13)14/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid?
4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylthiolane-2-carbonyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 81451910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).