4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine

C11H12ClF3N2O2S2 — CID 102716018

IUPAC4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C11H12ClF3N2O2S2/c1-21(18,19)10-6-20-3-2-17(10)9-5-7(11(13,14)15)4-8(12)16-9/h4-5,10H,2-3,6H2,1H3
InChIKeyUPMNYJGTEMKZLN-UHFFFAOYSA-N
MW360.81 g/mol
LogP2.68
Rot. Bonds2

About 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine

4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine (PubChem CID 102716018) has the molecular formula C11H12ClF3N2O2S2 and a molecular weight of 360.81 g/mol. Its IUPAC name is 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine
PubChem CID102716018
Molecular FormulaC11H12ClF3N2O2S2
Molecular Weight360.81 g/mol
Exact Mass360.00
IUPAC Name4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C11H12ClF3N2O2S2/c1-21(18,19)10-6-20-3-2-17(10)9-5-7(11(13,14)15)4-8(12)16-9/h4-5,10H,2-3,6H2,1H3
InChIKeyUPMNYJGTEMKZLN-UHFFFAOYSA-N
XLogP2.68
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 52.68
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-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine (CID 102716018) is 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine?
The InChIKey is UPMNYJGTEMKZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2S2/c1-21(18,19)10-6-20-3-2-17(10)9-5-7(11(13,14)15)4-8(12)16-9/h4-5,10H,2-3,6H2,1H3.
What are the key properties of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine?
4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine has a molecular weight of 360.81 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 102716018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).