(7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene

C12H14F3NS — CID 24783113

IUPAC(7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESFC(F)(F)Cc1sc2c3c1CC[C@@H]3CNCC2
InChIInChI=1S/C12H14F3NS/c13-12(14,15)5-10-8-2-1-7-6-16-4-3-9(17-10)11(7)8/h7,16H,1-6H2/t7-/m1/s1
InChIKeyVNBFHMQTNCRNKY-SSDOTTSWSA-N
MW261.31 g/mol
LogP3.03
Rot. Bonds1

About (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene

(7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (PubChem CID 24783113) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.

Molecular Properties

Compound Name(7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
PubChem CID24783113
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name(7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESFC(F)(F)Cc1sc2c3c1CC[C@@H]3CNCC2
InChIInChI=1S/C12H14F3NS/c13-12(14,15)5-10-8-2-1-7-6-16-4-3-9(17-10)11(7)8/h7,16H,1-6H2/t7-/m1/s1
InChIKeyVNBFHMQTNCRNKY-SSDOTTSWSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene 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 (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The IUPAC name of (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (CID 24783113) is (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.
What is the SMILES notation for (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The canonical SMILES for (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is FC(F)(F)Cc1sc2c3c1CC[C@@H]3CNCC2.
What is the InChIKey of (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The InChIKey is VNBFHMQTNCRNKY-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-12(14,15)5-10-8-2-1-7-6-16-4-3-9(17-10)11(7)8/h7,16H,1-6H2/t7-/m1/s1.
What are the key properties of (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
(7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene has a molecular weight of 261.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is sourced from PubChem (CID 24783113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).