4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide

C11H12ClF3N2O2S — CID 102885451

IUPAC4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C11H12ClF3N2O2S/c1-7-6-20(18,19)3-2-17(7)10-5-8(11(13,14)15)4-9(12)16-10/h4-5,7H,2-3,6H2,1H3
InChIKeyXTAJRSWNOHQVMJ-UHFFFAOYSA-N
MW328.74 g/mol
LogP2.38
Rot. Bonds1

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

4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 102885451) has the molecular formula C11H12ClF3N2O2S and a molecular weight of 328.74 g/mol. Its IUPAC name is 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID102885451
Molecular FormulaC11H12ClF3N2O2S
Molecular Weight328.74 g/mol
Exact Mass328.03
IUPAC Name4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C11H12ClF3N2O2S/c1-7-6-20(18,19)3-2-17(7)10-5-8(11(13,14)15)4-9(12)16-10/h4-5,7H,2-3,6H2,1H3
InChIKeyXTAJRSWNOHQVMJ-UHFFFAOYSA-N
XLogP2.38
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.74
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide (CID 102885451) is 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is XTAJRSWNOHQVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2S/c1-7-6-20(18,19)3-2-17(7)10-5-8(11(13,14)15)4-9(12)16-10/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide?
4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 328.74 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 102885451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).