4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine

C10H13BrN2O2S2 — CID 66383475

IUPAC4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1cccc(Br)n1
InChIInChI=1S/C10H13BrN2O2S2/c1-17(14,15)10-7-16-6-5-13(10)9-4-2-3-8(11)12-9/h2-4,10H,5-7H2,1H3
InChIKeyZQRHCAVPXHRCAW-UHFFFAOYSA-N
MW337.26 g/mol
LogP1.77
Rot. Bonds2

About 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine

4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine (PubChem CID 66383475) has the molecular formula C10H13BrN2O2S2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine
PubChem CID66383475
Molecular FormulaC10H13BrN2O2S2
Molecular Weight337.26 g/mol
Exact Mass335.96
IUPAC Name4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1cccc(Br)n1
InChIInChI=1S/C10H13BrN2O2S2/c1-17(14,15)10-7-16-6-5-13(10)9-4-2-3-8(11)12-9/h2-4,10H,5-7H2,1H3
InChIKeyZQRHCAVPXHRCAW-UHFFFAOYSA-N
XLogP1.77
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine (CID 66383475) is 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1c1cccc(Br)n1.
What is the InChIKey of 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine?
The InChIKey is ZQRHCAVPXHRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S2/c1-17(14,15)10-7-16-6-5-13(10)9-4-2-3-8(11)12-9/h2-4,10H,5-7H2,1H3.
What are the key properties of 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine?
4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine has a molecular weight of 337.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-pyridinyl)-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66383475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).