2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid

C8H14FNO4S — CID 155059583

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid
SMILESCC(F)C(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14FNO4S/c1-6(9)7(8(11)12)10-2-4-15(13,14)5-3-10/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyMFGSOHIVONFMBQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.47
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid

2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid (PubChem CID 155059583) has the molecular formula C8H14FNO4S and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid
PubChem CID155059583
Molecular FormulaC8H14FNO4S
Molecular Weight239.27 g/mol
Exact Mass239.06
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid
SMILESCC(F)C(C(=O)O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14FNO4S/c1-6(9)7(8(11)12)10-2-4-15(13,14)5-3-10/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyMFGSOHIVONFMBQ-UHFFFAOYSA-N
XLogP-0.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid (CID 155059583) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid is CC(F)C(C(=O)O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid?
The InChIKey is MFGSOHIVONFMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO4S/c1-6(9)7(8(11)12)10-2-4-15(13,14)5-3-10/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid has a molecular weight of 239.27 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobutanoic acid is sourced from PubChem (CID 155059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).