N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide

C9H14F3NO3S — CID 163828197

IUPACN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)8(14)13-4-1-7-2-5-17(15,16)6-3-7/h7H,1-6H2,(H,13,14)
InChIKeyGXLCRLYWKXLHDY-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.88
Rot. Bonds3

About N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 163828197) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID163828197
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC NameN-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c10-9(11,12)8(14)13-4-1-7-2-5-17(15,16)6-3-7/h7H,1-6H2,(H,13,14)
InChIKeyGXLCRLYWKXLHDY-UHFFFAOYSA-N
XLogP0.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide (CID 163828197) is N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide is O=C(NCCC1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is GXLCRLYWKXLHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c10-9(11,12)8(14)13-4-1-7-2-5-17(15,16)6-3-7/h7H,1-6H2,(H,13,14).
What are the key properties of N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 273.28 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothian-4-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 163828197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).