1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine

C7H10F3NO2S2 — CID 116615631

IUPAC1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCCSC(F)(F)F)C1
InChIInChI=1S/C7H10F3NO2S2/c8-7(9,10)14-3-2-11-6-1-4-15(12,13)5-6/h1,4,6,11H,2-3,5H2
InChIKeyQGXLBMPLPUFXND-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.14
Rot. Bonds4

About 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine

1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine (PubChem CID 116615631) has the molecular formula C7H10F3NO2S2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine
PubChem CID116615631
Molecular FormulaC7H10F3NO2S2
Molecular Weight261.29 g/mol
Exact Mass261.01
IUPAC Name1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine
SMILESO=S1(=O)C=CC(NCCSC(F)(F)F)C1
InChIInChI=1S/C7H10F3NO2S2/c8-7(9,10)14-3-2-11-6-1-4-15(12,13)5-6/h1,4,6,11H,2-3,5H2
InChIKeyQGXLBMPLPUFXND-UHFFFAOYSA-N
XLogP1.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.14
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 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine (CID 116615631) is 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine is O=S1(=O)C=CC(NCCSC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine?
The InChIKey is QGXLBMPLPUFXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2S2/c8-7(9,10)14-3-2-11-6-1-4-15(12,13)5-6/h1,4,6,11H,2-3,5H2.
What are the key properties of 1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine?
1,1-dioxo-N-[2-(trifluoromethylsulfanyl)ethyl]-2,3-dihydrothiophen-3-amine has a molecular weight of 261.29 g/mol, XLogP of 1.14, 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]-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 116615631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).