4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine

C12H17ClN2S — CID 115635244

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(Cc2ccc(Cl)nc2)C1C
InChIInChI=1S/C12H17ClN2S/c1-9-10(2)16-6-5-15(9)8-11-3-4-12(13)14-7-11/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyZPWQMGUXHIIBKM-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.06
Rot. Bonds2

About 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine

4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine (PubChem CID 115635244) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine
PubChem CID115635244
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine
SMILESCC1SCCN(Cc2ccc(Cl)nc2)C1C
InChIInChI=1S/C12H17ClN2S/c1-9-10(2)16-6-5-15(9)8-11-3-4-12(13)14-7-11/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyZPWQMGUXHIIBKM-UHFFFAOYSA-N
XLogP3.06
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine 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-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine (CID 115635244) is 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine is CC1SCCN(Cc2ccc(Cl)nc2)C1C.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine?
The InChIKey is ZPWQMGUXHIIBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-9-10(2)16-6-5-15(9)8-11-3-4-12(13)14-7-11/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine?
4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine has a molecular weight of 256.80 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-2,3-dimethylthiomorpholine is sourced from PubChem (CID 115635244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).