4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline

C10H13BrN2OS — CID 65342932

IUPAC4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline
SMILESNc1ccc(Br)cc1N1CCS(=O)CC1
InChIInChI=1S/C10H13BrN2OS/c11-8-1-2-9(12)10(7-8)13-3-5-15(14)6-4-13/h1-2,7H,3-6,12H2
InChIKeyDVSWXWQMEGVCEW-UHFFFAOYSA-N
MW289.20 g/mol
LogP1.60
Rot. Bonds1

About 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline

4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline (PubChem CID 65342932) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline
PubChem CID65342932
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline
SMILESNc1ccc(Br)cc1N1CCS(=O)CC1
InChIInChI=1S/C10H13BrN2OS/c11-8-1-2-9(12)10(7-8)13-3-5-15(14)6-4-13/h1-2,7H,3-6,12H2
InChIKeyDVSWXWQMEGVCEW-UHFFFAOYSA-N
XLogP1.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
The IUPAC name of 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline (CID 65342932) is 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline.
What is the SMILES notation for 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
The canonical SMILES for 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline is Nc1ccc(Br)cc1N1CCS(=O)CC1.
What is the InChIKey of 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
The InChIKey is DVSWXWQMEGVCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c11-8-1-2-9(12)10(7-8)13-3-5-15(14)6-4-13/h1-2,7H,3-6,12H2.
What are the key properties of 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline?
4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline has a molecular weight of 289.20 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline is sourced from PubChem (CID 65342932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).