[1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine

C8H14F3NO2S — CID 84802850

IUPAC[1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine
SMILESNCC1CCS(=O)(=O)CC1CC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-7-5-15(13,14)2-1-6(7)4-12/h6-7H,1-5,12H2
InChIKeyCNQAODGVENTXAZ-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.95
Rot. Bonds2

About [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine

[1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine (PubChem CID 84802850) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine
PubChem CID84802850
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name[1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine
SMILESNCC1CCS(=O)(=O)CC1CC(F)(F)F
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)3-7-5-15(13,14)2-1-6(7)4-12/h6-7H,1-5,12H2
InChIKeyCNQAODGVENTXAZ-UHFFFAOYSA-N
XLogP0.95
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine?
The IUPAC name of [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine (CID 84802850) is [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine?
The canonical SMILES for [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine is NCC1CCS(=O)(=O)CC1CC(F)(F)F.
What is the InChIKey of [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine?
The InChIKey is CNQAODGVENTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)3-7-5-15(13,14)2-1-6(7)4-12/h6-7H,1-5,12H2.
What are the key properties of [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine?
[1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine has a molecular weight of 245.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-3-(2,2,2-trifluoroethyl)thian-4-yl]methanamine is sourced from PubChem (CID 84802850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).