4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide

C10H12BrFN2O2S — CID 87165698

IUPAC4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2nc(Br)ccc2F)CC1
InChIInChI=1S/C10H12BrFN2O2S/c11-10-2-1-8(12)9(13-10)7-14-3-5-17(15,16)6-4-14/h1-2H,3-7H2
InChIKeyVHRNVWQJDUHONO-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.21
Rot. Bonds2

About 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 87165698) has the molecular formula C10H12BrFN2O2S and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID87165698
Molecular FormulaC10H12BrFN2O2S
Molecular Weight323.19 g/mol
Exact Mass321.98
IUPAC Name4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2nc(Br)ccc2F)CC1
InChIInChI=1S/C10H12BrFN2O2S/c11-10-2-1-8(12)9(13-10)7-14-3-5-17(15,16)6-4-14/h1-2H,3-7H2
InChIKeyVHRNVWQJDUHONO-UHFFFAOYSA-N
XLogP1.21
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide (CID 87165698) is 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2nc(Br)ccc2F)CC1.
What is the InChIKey of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is VHRNVWQJDUHONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O2S/c11-10-2-1-8(12)9(13-10)7-14-3-5-17(15,16)6-4-14/h1-2H,3-7H2.
What are the key properties of 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide?
4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 323.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 87165698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).