3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline

C11H15FN2O2S — CID 114244754

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline
SMILESCc1c(N)ccc(F)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H15FN2O2S/c1-8-10(13)3-2-9(12)11(8)14-4-6-17(15,16)7-5-14/h2-3H,4-7,13H2,1H3
InChIKeyZCFIVDYDPOJIDE-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.95
Rot. Bonds1

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline

3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline (PubChem CID 114244754) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline
PubChem CID114244754
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline
SMILESCc1c(N)ccc(F)c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H15FN2O2S/c1-8-10(13)3-2-9(12)11(8)14-4-6-17(15,16)7-5-14/h2-3H,4-7,13H2,1H3
InChIKeyZCFIVDYDPOJIDE-UHFFFAOYSA-N
XLogP0.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline (CID 114244754) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline is Cc1c(N)ccc(F)c1N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline?
The InChIKey is ZCFIVDYDPOJIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-8-10(13)3-2-9(12)11(8)14-4-6-17(15,16)7-5-14/h2-3H,4-7,13H2,1H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline has a molecular weight of 258.32 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-2-methylaniline is sourced from PubChem (CID 114244754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).