3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide

C15H20F3NO2S — CID 71979084

IUPAC3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2S/c1-12-11-22(20,21)10-9-19(12)8-2-3-13-4-6-14(7-5-13)15(16,17)18/h4-7,12H,2-3,8-11H2,1H3
InChIKeyXUNOALAHFHHRRA-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.76
Rot. Bonds4

About 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide

3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 71979084) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide
PubChem CID71979084
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1CCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2S/c1-12-11-22(20,21)10-9-19(12)8-2-3-13-4-6-14(7-5-13)15(16,17)18/h4-7,12H,2-3,8-11H2,1H3
InChIKeyXUNOALAHFHHRRA-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide (CID 71979084) is 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1CCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is XUNOALAHFHHRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-12-11-22(20,21)10-9-19(12)8-2-3-13-4-6-14(7-5-13)15(16,17)18/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide?
3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 335.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[4-(trifluoromethyl)phenyl]propyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 71979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).