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

C7H12F3NO2S — CID 63909088

IUPAC1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-6-2-1-3-14(12,13)4-6/h6,11H,1-5H2
InChIKeyCOEPOYRZQBUMNX-UHFFFAOYSA-N
MW231.24 g/mol
LogP0.72
Rot. Bonds2

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

1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine (PubChem CID 63909088) has the molecular formula C7H12F3NO2S and a molecular weight of 231.24 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
PubChem CID63909088
Molecular FormulaC7H12F3NO2S
Molecular Weight231.24 g/mol
Exact Mass231.05
IUPAC Name1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-6-2-1-3-14(12,13)4-6/h6,11H,1-5H2
InChIKeyCOEPOYRZQBUMNX-UHFFFAOYSA-N
XLogP0.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine (CID 63909088) is 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine is O=S1(=O)CCCC(NCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
The InChIKey is COEPOYRZQBUMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2S/c8-7(9,10)5-11-6-2-1-3-14(12,13)4-6/h6,11H,1-5H2.
What are the key properties of 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine?
1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine has a molecular weight of 231.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,2,2-trifluoroethyl)thian-3-amine is sourced from PubChem (CID 63909088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).