4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline

C13H20N2O3S — CID 63670322

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CCS(=O)(=O)CC2)ccc1N
InChIInChI=1S/C13H20N2O3S/c1-2-7-18-13-10-11(3-4-12(13)14)15-5-8-19(16,17)9-6-15/h3-4,10H,2,5-9,14H2,1H3
InChIKeyZRYCLJQSVJGXEZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.29
Rot. Bonds4

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline (PubChem CID 63670322) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline
PubChem CID63670322
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CCS(=O)(=O)CC2)ccc1N
InChIInChI=1S/C13H20N2O3S/c1-2-7-18-13-10-11(3-4-12(13)14)15-5-8-19(16,17)9-6-15/h3-4,10H,2,5-9,14H2,1H3
InChIKeyZRYCLJQSVJGXEZ-UHFFFAOYSA-N
XLogP1.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline (CID 63670322) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline is CCCOc1cc(N2CCS(=O)(=O)CC2)ccc1N.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline?
The InChIKey is ZRYCLJQSVJGXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-2-7-18-13-10-11(3-4-12(13)14)15-5-8-19(16,17)9-6-15/h3-4,10H,2,5-9,14H2,1H3.
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline has a molecular weight of 284.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline is sourced from PubChem (CID 63670322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).