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

C9H14F2N2O5S — CID 113303915

IUPAC2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)NCC(F)F
InChIInChI=1S/C9H14F2N2O5S/c10-7(11)4-12-9(16)13-1-2-19(17,18)5-6(13)3-8(14)15/h6-7H,1-5H2,(H,12,16)(H,14,15)
InChIKeyXLCHDQAYFWMOKZ-UHFFFAOYSA-N
MW300.28 g/mol
LogP-0.47
Rot. Bonds4

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

2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 113303915) has the molecular formula C9H14F2N2O5S and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID113303915
Molecular FormulaC9H14F2N2O5S
Molecular Weight300.28 g/mol
Exact Mass300.06
IUPAC Name2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1C(=O)NCC(F)F
InChIInChI=1S/C9H14F2N2O5S/c10-7(11)4-12-9(16)13-1-2-19(17,18)5-6(13)3-8(14)15/h6-7H,1-5H2,(H,12,16)(H,14,15)
InChIKeyXLCHDQAYFWMOKZ-UHFFFAOYSA-N
XLogP-0.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,3,3-Trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-(2,2,2-Trifluoroethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445302
2-[4-[Methyl(2,2,2-trifluoroethyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80515064
2-[1,1-Dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-[1,1-Dioxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-thiazinan-3-yl]acetic acid
CID 80516260
2-[1,1-Dioxo-4-(3,3,3-trifluoropropylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516353
2-[1,1-Dioxo-4-(3,3,3-trifluoropropanoyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518467
2-[1,1-Dioxo-4-(trifluoroacetyl)-1lambda6-thiomorpholin-3-yl]acetic acid
CID 80518507
2-[1,1-Dioxo-4-(2,2,2-trifluoroethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519629
2-[4-(2,2-Difluoroacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103513395
2-[4-(4,4,4-Trifluorobutan-2-ylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 105945200
2-[4-[[1-(Trifluoromethyl)cyclopropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 106216442

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 113303915) is 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1C(=O)NCC(F)F.
What is the InChIKey of 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is XLCHDQAYFWMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O5S/c10-7(11)4-12-9(16)13-1-2-19(17,18)5-6(13)3-8(14)15/h6-7H,1-5H2,(H,12,16)(H,14,15).
What are the key properties of 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 300.28 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 113303915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).