2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine

C12H17FN2O2S — CID 63783750

IUPAC2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine
SMILESNCCc1ccc(N2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C12H17FN2O2S/c13-11-9-10(3-4-14)1-2-12(11)15-5-7-18(16,17)8-6-15/h1-2,9H,3-8,14H2
InChIKeyURJJGWVRCBMPQZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.56
Rot. Bonds3

About 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine (PubChem CID 63783750) has the molecular formula C12H17FN2O2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine
PubChem CID63783750
Molecular FormulaC12H17FN2O2S
Molecular Weight272.35 g/mol
Exact Mass272.10
IUPAC Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine
SMILESNCCc1ccc(N2CCS(=O)(=O)CC2)c(F)c1
InChIInChI=1S/C12H17FN2O2S/c13-11-9-10(3-4-14)1-2-12(11)15-5-7-18(16,17)8-6-15/h1-2,9H,3-8,14H2
InChIKeyURJJGWVRCBMPQZ-UHFFFAOYSA-N
XLogP0.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine?
The IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine (CID 63783750) is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine is NCCc1ccc(N2CCS(=O)(=O)CC2)c(F)c1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine?
The InChIKey is URJJGWVRCBMPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c13-11-9-10(3-4-14)1-2-12(11)15-5-7-18(16,17)8-6-15/h1-2,9H,3-8,14H2.
What are the key properties of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine?
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine has a molecular weight of 272.35 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine is sourced from PubChem (CID 63783750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).