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

C11H14FNS — CID 70791554

IUPAC3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESFCc1sc2c3c1CCC3CNCC2
InChIInChI=1S/C11H14FNS/c12-5-10-8-2-1-7-6-13-4-3-9(14-10)11(7)8/h7,13H,1-6H2
InChIKeyKYIWJTXFMYIVMK-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.39
Rot. Bonds1

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

3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (PubChem CID 70791554) has the molecular formula C11H14FNS and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.

Molecular Properties

Compound Name3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
PubChem CID70791554
Molecular FormulaC11H14FNS
Molecular Weight211.30 g/mol
Exact Mass211.08
IUPAC Name3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESFCc1sc2c3c1CCC3CNCC2
InChIInChI=1S/C11H14FNS/c12-5-10-8-2-1-7-6-13-4-3-9(14-10)11(7)8/h7,13H,1-6H2
InChIKeyKYIWJTXFMYIVMK-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The IUPAC name of 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (CID 70791554) is 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.
What is the SMILES notation for 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The canonical SMILES for 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is FCc1sc2c3c1CCC3CNCC2.
What is the InChIKey of 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The InChIKey is KYIWJTXFMYIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNS/c12-5-10-8-2-1-7-6-13-4-3-9(14-10)11(7)8/h7,13H,1-6H2.
What are the key properties of 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene has a molecular weight of 211.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is sourced from PubChem (CID 70791554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).