4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid

C12H21NO3S — CID 66245719

IUPAC4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
SMILESCCN(C1CCSCC1)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-2-13(9-3-5-17-6-4-9)11-8-16-7-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyBZQIZIXAGCAFGZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.30
Rot. Bonds4

About 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid

4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid (PubChem CID 66245719) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
PubChem CID66245719
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
SMILESCCN(C1CCSCC1)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO3S/c1-2-13(9-3-5-17-6-4-9)11-8-16-7-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyBZQIZIXAGCAFGZ-UHFFFAOYSA-N
XLogP1.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid (CID 66245719) is 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid is CCN(C1CCSCC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is BZQIZIXAGCAFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-2-13(9-3-5-17-6-4-9)11-8-16-7-10(11)12(14)15/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid?
4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 259.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66245719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).