1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine

C7H12F3NO2S — CID 82710761

IUPAC1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine
SMILESO=S1CCC(NOCC(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-13-11-6-1-3-14(12)4-2-6/h6,11H,1-5H2
InChIKeyISCBGCORJXIEDE-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.98
Rot. Bonds3

About 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine

1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine (PubChem CID 82710761) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine.

Molecular Properties

Compound Name1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine
PubChem CID82710761
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine
SMILESO=S1CCC(NOCC(F)(F)F)CC1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-13-11-6-1-3-14(12)4-2-6/h6,11H,1-5H2
InChIKeyISCBGCORJXIEDE-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine?
The IUPAC name of 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine (CID 82710761) is 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine.
What is the SMILES notation for 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine?
The canonical SMILES for 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine is O=S1CCC(NOCC(F)(F)F)CC1.
What is the InChIKey of 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine?
The InChIKey is ISCBGCORJXIEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)5-13-11-6-1-3-14(12)4-2-6/h6,11H,1-5H2.
What are the key properties of 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine?
1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine has a molecular weight of 231.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(2,2,2-trifluoroethoxy)thian-4-amine is sourced from PubChem (CID 82710761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).