2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid

C12H20F3NO4S — CID 116536244

IUPAC2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESCC(CCCC(F)(F)F)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H20F3NO4S/c1-9(3-2-4-12(13,14)15)16-5-6-21(19,20)8-10(16)7-11(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyORFQIOHHPUGINZ-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.68
Rot. Bonds6

About 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid

2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid (PubChem CID 116536244) has the molecular formula C12H20F3NO4S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid
PubChem CID116536244
Molecular FormulaC12H20F3NO4S
Molecular Weight331.36 g/mol
Exact Mass331.11
IUPAC Name2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid
SMILESCC(CCCC(F)(F)F)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H20F3NO4S/c1-9(3-2-4-12(13,14)15)16-5-6-21(19,20)8-10(16)7-11(17)18/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyORFQIOHHPUGINZ-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.68
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-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid (CID 116536244) is 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid is CC(CCCC(F)(F)F)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ORFQIOHHPUGINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4S/c1-9(3-2-4-12(13,14)15)16-5-6-21(19,20)8-10(16)7-11(17)18/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 331.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(6,6,6-trifluorohexan-2-yl)-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 116536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).