3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C11H16F5NO4S — CID 58283140

IUPAC3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H16F5NO4S/c12-10(13,11(14,15)16)2-6-21-9(18)1-3-17-4-7-22(19,20)8-5-17/h1-8H2
InChIKeyIQTDBLQMHCSMPC-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.24
Rot. Bonds6

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

3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283140) has the molecular formula C11H16F5NO4S and a molecular weight of 353.31 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283140
Molecular FormulaC11H16F5NO4S
Molecular Weight353.31 g/mol
Exact Mass353.07
IUPAC Name3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H16F5NO4S/c12-10(13,11(14,15)16)2-6-21-9(18)1-3-17-4-7-22(19,20)8-5-17/h1-8H2
InChIKeyIQTDBLQMHCSMPC-UHFFFAOYSA-N
XLogP1.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283140) is 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is IQTDBLQMHCSMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5NO4S/c12-10(13,11(14,15)16)2-6-21-9(18)1-3-17-4-7-22(19,20)8-5-17/h1-8H2.
What are the key properties of 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 353.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).