(5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene

C12H14F3NS — CID 24782859

IUPAC(5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
SMILESFC(F)(F)[C@@H]1CCc2c1sc1c2CCNCC1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)9-2-1-8-7-3-5-16-6-4-10(7)17-11(8)9/h9,16H,1-6H2/t9-/m1/s1
InChIKeyLQDGSDOLFRKKNH-SECBINFHSA-N
MW261.31 g/mol
LogP3.03
Rot. Bonds

About (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene

(5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene (PubChem CID 24782859) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene.

Molecular Properties

Compound Name(5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
PubChem CID24782859
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name(5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
SMILESFC(F)(F)[C@@H]1CCc2c1sc1c2CCNCC1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)9-2-1-8-7-3-5-16-6-4-10(7)17-11(8)9/h9,16H,1-6H2/t9-/m1/s1
InChIKeyLQDGSDOLFRKKNH-SECBINFHSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The IUPAC name of (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene (CID 24782859) is (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene.
What is the SMILES notation for (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The canonical SMILES for (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene is FC(F)(F)[C@@H]1CCc2c1sc1c2CCNCC1.
What is the InChIKey of (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The InChIKey is LQDGSDOLFRKKNH-SECBINFHSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-12(14,15)9-2-1-8-7-3-5-16-6-4-10(7)17-11(8)9/h9,16H,1-6H2/t9-/m1/s1.
What are the key properties of (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
(5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene has a molecular weight of 261.31 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene is sourced from PubChem (CID 24782859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).