2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C11H14F7NO4S — CID 88935345

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO4S/c12-9(13,10(14,15)11(16,17)18)7-23-8(20)1-2-19-3-5-24(21,22)6-4-19/h1-7H2
InChIKeyXQJPSQXCOAZVLY-UHFFFAOYSA-N
MW389.29 g/mol
LogP1.48
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 88935345) has the molecular formula C11H14F7NO4S and a molecular weight of 389.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID88935345
Molecular FormulaC11H14F7NO4S
Molecular Weight389.29 g/mol
Exact Mass389.05
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO4S/c12-9(13,10(14,15)11(16,17)18)7-23-8(20)1-2-19-3-5-24(21,22)6-4-19/h1-7H2
InChIKeyXQJPSQXCOAZVLY-UHFFFAOYSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283094
3,3,4,4,4-Pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283140
2-(1,1-Dioxo-1,4-thiazinan-4-yl)ethyl 3,3,3-trifluoropropanoate
CID 58283231
2,2,2-Trifluoroethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283276
3,3,5,5,5-Pentafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283295
3,3,3-Trifluoropropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283305
2,2,3,3,4,4,5,5,5-Nonafluoropentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 88935344
2,2,3,3,3-Pentafluoropropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 88935346
2-[1,1-Dioxo-4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-thiazinan-3-yl]acetic acid
CID 80516333
Ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 43581653
Pentyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283084
Cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283225

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 88935345) is 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is XQJPSQXCOAZVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F7NO4S/c12-9(13,10(14,15)11(16,17)18)7-23-8(20)1-2-19-3-5-24(21,22)6-4-19/h1-7H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 389.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 88935345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).