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

C11H18F3NO5S — CID 80516333

IUPAC2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO5S/c12-11(13,14)8-20-4-1-2-15-3-5-21(18,19)7-9(15)6-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyYOFSVHJYCZTLOR-UHFFFAOYSA-N
MW333.33 g/mol
LogP0.53
Rot. Bonds7

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

2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516333) has the molecular formula C11H18F3NO5S and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516333
Molecular FormulaC11H18F3NO5S
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Name2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1CCCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO5S/c12-11(13,14)8-20-4-1-2-15-3-5-21(18,19)7-9(15)6-10(16)17/h9H,1-8H2,(H,16,17)
InChIKeyYOFSVHJYCZTLOR-UHFFFAOYSA-N
XLogP0.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid (CID 80516333) is 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1CCCOCC(F)(F)F.
What is the InChIKey of 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is YOFSVHJYCZTLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO5S/c12-11(13,14)8-20-4-1-2-15-3-5-21(18,19)7-9(15)6-10(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 333.33 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).