2-[(5-bromo-3-pyridinyl)methyl]thiazinane

C10H13BrN2S — CID 123820723

IUPAC2-[(5-bromo-3-pyridinyl)methyl]thiazinane
SMILESBrc1cncc(CN2CCCCS2)c1
InChIInChI=1S/C10H13BrN2S/c11-10-5-9(6-12-7-10)8-13-3-1-2-4-14-13/h5-7H,1-4,8H2
InChIKeyXNATZODVRZLSQW-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.09
Rot. Bonds2

About 2-[(5-bromo-3-pyridinyl)methyl]thiazinane

2-[(5-bromo-3-pyridinyl)methyl]thiazinane (PubChem CID 123820723) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methyl]thiazinane.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methyl]thiazinane
PubChem CID123820723
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name2-[(5-bromo-3-pyridinyl)methyl]thiazinane
SMILESBrc1cncc(CN2CCCCS2)c1
InChIInChI=1S/C10H13BrN2S/c11-10-5-9(6-12-7-10)8-13-3-1-2-4-14-13/h5-7H,1-4,8H2
InChIKeyXNATZODVRZLSQW-UHFFFAOYSA-N
XLogP3.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-3-pyridinyl)methyl]thiazinane with MolForge

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

Launch Full Analysis

Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
4-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine
CID 115683590
[1-[(5-bromo-3-pyridinyl)methyl]piperidin-2-yl]methanamine
CID 115741342
2-[(5-bromo-3-pyridinyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 115617285
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415
1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine
CID 104811250
1-[(5-bromo-3-pyridinyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 113456021
3-bromo-5-[(2,6-dimethylpiperidin-1-yl)methyl]pyridine
CID 115618842
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-2-yl]methanamine
CID 115741520
2-(5-bromo-3-pyridinyl)-1-piperidin-1-ylethanone
CID 18985988
1-[(5-bromo-3-pyridinyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 104797630
2-[1-[(5-bromo-3-pyridinyl)methyl]piperidin-3-yl]ethanamine
CID 104800887

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]thiazinane?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methyl]thiazinane (CID 123820723) is 2-[(5-bromo-3-pyridinyl)methyl]thiazinane.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methyl]thiazinane?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methyl]thiazinane is Brc1cncc(CN2CCCCS2)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methyl]thiazinane?
The InChIKey is XNATZODVRZLSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c11-10-5-9(6-12-7-10)8-13-3-1-2-4-14-13/h5-7H,1-4,8H2.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methyl]thiazinane?
2-[(5-bromo-3-pyridinyl)methyl]thiazinane has a molecular weight of 273.20 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methyl]thiazinane is sourced from PubChem (CID 123820723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).