N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide

C7H10F3NO3S — CID 62728040

IUPACN-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c8-7(9,10)6(12)11-5-1-3-15(13,14)4-2-5/h5H,1-4H2,(H,11,12)
InChIKeyOLQSBYKMPPZKBT-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.24
Rot. Bonds1

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

N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide (PubChem CID 62728040) has the molecular formula C7H10F3NO3S and a molecular weight of 245.22 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide
PubChem CID62728040
Molecular FormulaC7H10F3NO3S
Molecular Weight245.22 g/mol
Exact Mass245.03
IUPAC NameN-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCS(=O)(=O)CC1)C(F)(F)F
InChIInChI=1S/C7H10F3NO3S/c8-7(9,10)6(12)11-5-1-3-15(13,14)4-2-5/h5H,1-4H2,(H,11,12)
InChIKeyOLQSBYKMPPZKBT-UHFFFAOYSA-N
XLogP0.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide (CID 62728040) is N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide is O=C(NC1CCS(=O)(=O)CC1)C(F)(F)F.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide?
The InChIKey is OLQSBYKMPPZKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO3S/c8-7(9,10)6(12)11-5-1-3-15(13,14)4-2-5/h5H,1-4H2,(H,11,12).
What are the key properties of N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide?
N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide has a molecular weight of 245.22 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 62728040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).