2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C8H11F2NO5S — CID 103513395

IUPAC2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)C(F)F
InChIInChI=1S/C8H11F2NO5S/c9-7(10)8(14)11-1-2-17(15,16)4-5(11)3-6(12)13/h5,7H,1-4H2,(H,12,13)
InChIKeyZWASJAZRVQPMDA-UHFFFAOYSA-N
MW271.24 g/mol
LogP-0.65
Rot. Bonds3

About 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 103513395) has the molecular formula C8H11F2NO5S and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID103513395
Molecular FormulaC8H11F2NO5S
Molecular Weight271.24 g/mol
Exact Mass271.03
IUPAC Name2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)C(F)F
InChIInChI=1S/C8H11F2NO5S/c9-7(10)8(14)11-1-2-17(15,16)4-5(11)3-6(12)13/h5,7H,1-4H2,(H,12,13)
InChIKeyZWASJAZRVQPMDA-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 103513395) is 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)C(F)F.
What is the InChIKey of 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ZWASJAZRVQPMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO5S/c9-7(10)8(14)11-1-2-17(15,16)4-5(11)3-6(12)13/h5,7H,1-4H2,(H,12,13).
What are the key properties of 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 271.24 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 103513395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).