4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid

C10H15F3N2O4S — CID 106528171

IUPAC4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H15F3N2O4S/c11-10(12,13)20-6-3-14-8(18)15-9(7(16)17)1-4-19-5-2-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyCQLUHMXSXQYIAW-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.17
Rot. Bonds5

About 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid

4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid (PubChem CID 106528171) has the molecular formula C10H15F3N2O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid
PubChem CID106528171
Molecular FormulaC10H15F3N2O4S
Molecular Weight316.30 g/mol
Exact Mass316.07
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid
SMILESO=C(NCCSC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H15F3N2O4S/c11-10(12,13)20-6-3-14-8(18)15-9(7(16)17)1-4-19-5-2-9/h1-6H2,(H,16,17)(H2,14,15,18)
InChIKeyCQLUHMXSXQYIAW-UHFFFAOYSA-N
XLogP1.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.17
H-Bond Donors ≤ 53
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-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid (CID 106528171) is 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid is O=C(NCCSC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid?
The InChIKey is CQLUHMXSXQYIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O4S/c11-10(12,13)20-6-3-14-8(18)15-9(7(16)17)1-4-19-5-2-9/h1-6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid?
4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid has a molecular weight of 316.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 106528171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).