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

C12H23NO3S — CID 103090479

IUPAC4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CCCCSC)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-13(6-4-5-7-17-2)11-9-16-8-10(11)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyQMIZVMHJVMPRPV-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.55
Rot. Bonds8

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

4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid (PubChem CID 103090479) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid
PubChem CID103090479
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid
SMILESCCN(CCCCSC)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-13(6-4-5-7-17-2)11-9-16-8-10(11)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyQMIZVMHJVMPRPV-UHFFFAOYSA-N
XLogP1.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid (CID 103090479) is 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid is CCN(CCCCSC)C1COCC1C(=O)O.
What is the InChIKey of 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid?
The InChIKey is QMIZVMHJVMPRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-13(6-4-5-7-17-2)11-9-16-8-10(11)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid?
4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid has a molecular weight of 261.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 103090479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).