2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)

C11H15F6NO7S — CID 87968264

IUPAC2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCN1C(=O)CCS1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3S.2C2HF3O2/c1-2-3-5-8-7(9)4-6-12(8,10)11;2*3-2(4,5)1(6)7/h2-6H2,1H3;2*(H,6,7)
InChIKeyAMITUPLGVXCXRS-UHFFFAOYSA-N
MW419.30 g/mol
LogP1.62
Rot. Bonds3

About 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)

2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87968264) has the molecular formula C11H15F6NO7S and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID87968264
Molecular FormulaC11H15F6NO7S
Molecular Weight419.30 g/mol
Exact Mass419.05
IUPAC Name2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCN1C(=O)CCS1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3S.2C2HF3O2/c1-2-3-5-8-7(9)4-6-12(8,10)11;2*3-2(4,5)1(6)7/h2-6H2,1H3;2*(H,6,7)
InChIKeyAMITUPLGVXCXRS-UHFFFAOYSA-N
XLogP1.62
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,3-Difluoropyrrolidin-1-yl)sulfonylpropanoic acid
CID 127019817

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 87968264) is 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) is CCCCN1C(=O)CCS1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AMITUPLGVXCXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S.2C2HF3O2/c1-2-3-5-8-7(9)4-6-12(8,10)11;2*3-2(4,5)1(6)7/h2-6H2,1H3;2*(H,6,7).
What are the key properties of 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?
2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 419.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87968264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).