1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine

C7H12F3NO3S — CID 82711347

IUPAC1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine
SMILESO=S1(=O)CCCC(NOCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)5-14-11-6-2-1-3-15(12,13)4-6/h6,11H,1-5H2
InChIKeyBQOYTCZSENUITM-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.65
Rot. Bonds3

About 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine

1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine (PubChem CID 82711347) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine
PubChem CID82711347
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine
SMILESO=S1(=O)CCCC(NOCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)5-14-11-6-2-1-3-15(12,13)4-6/h6,11H,1-5H2
InChIKeyBQOYTCZSENUITM-UHFFFAOYSA-N
XLogP0.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine (CID 82711347) is 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine is O=S1(=O)CCCC(NOCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine?
The InChIKey is BQOYTCZSENUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c8-7(9,10)5-14-11-6-2-1-3-15(12,13)4-6/h6,11H,1-5H2.
What are the key properties of 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine?
1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine has a molecular weight of 247.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,2,2-trifluoroethoxy)thian-3-amine is sourced from PubChem (CID 82711347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).