1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide

C8H12F3NO3S2 — CID 47042758

IUPAC1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO3S2/c9-8(10,11)16-3-2-12-7(13)6-1-4-17(14,15)5-6/h6H,1-5H2,(H,12,13)
InChIKeyHANQUWOPBDTBOD-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.79
Rot. Bonds4

About 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide

1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide (PubChem CID 47042758) has the molecular formula C8H12F3NO3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide
PubChem CID47042758
Molecular FormulaC8H12F3NO3S2
Molecular Weight291.32 g/mol
Exact Mass291.02
IUPAC Name1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO3S2/c9-8(10,11)16-3-2-12-7(13)6-1-4-17(14,15)5-6/h6H,1-5H2,(H,12,13)
InChIKeyHANQUWOPBDTBOD-UHFFFAOYSA-N
XLogP0.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide (CID 47042758) is 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide is O=C(NCCSC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
The InChIKey is HANQUWOPBDTBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S2/c9-8(10,11)16-3-2-12-7(13)6-1-4-17(14,15)5-6/h6H,1-5H2,(H,12,13).
What are the key properties of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide?
1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide has a molecular weight of 291.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]thiolane-3-carboxamide is sourced from PubChem (CID 47042758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).