(3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide

C12H13ClF3NO2S — CID 96571900

IUPAC(3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC[C@H](Cc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H13ClF3NO2S/c13-10-5-9(12(14,15)16)6-17-11(10)4-8-2-1-3-20(18,19)7-8/h5-6,8H,1-4,7H2/t8-/m1/s1
InChIKeyPXTJWTUBPFDJEB-MRVPVSSYSA-N
MW327.76 g/mol
LogP3.12
Rot. Bonds2

About (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide

(3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide (PubChem CID 96571900) has the molecular formula C12H13ClF3NO2S and a molecular weight of 327.76 g/mol. Its IUPAC name is (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide
PubChem CID96571900
Molecular FormulaC12H13ClF3NO2S
Molecular Weight327.76 g/mol
Exact Mass327.03
IUPAC Name(3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC[C@H](Cc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H13ClF3NO2S/c13-10-5-9(12(14,15)16)6-17-11(10)4-8-2-1-3-20(18,19)7-8/h5-6,8H,1-4,7H2/t8-/m1/s1
InChIKeyPXTJWTUBPFDJEB-MRVPVSSYSA-N
XLogP3.12
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide 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 (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide?
The IUPAC name of (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide (CID 96571900) is (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide?
The canonical SMILES for (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide is O=S1(=O)CCC[C@H](Cc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide?
The InChIKey is PXTJWTUBPFDJEB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2S/c13-10-5-9(12(14,15)16)6-17-11(10)4-8-2-1-3-20(18,19)7-8/h5-6,8H,1-4,7H2/t8-/m1/s1.
What are the key properties of (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide?
(3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide has a molecular weight of 327.76 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 96571900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).