2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C11H15F3O2S — CID 116616865

IUPAC2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCSC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C11H15F3O2S/c12-11(13,14)17-4-3-10(9(15)16)6-7-1-2-8(10)5-7/h7-8H,1-6H2,(H,15,16)
InChIKeyBAUPIBSMPVACJI-UHFFFAOYSA-N
MW268.30 g/mol
LogP3.52
Rot. Bonds4

About 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 116616865) has the molecular formula C11H15F3O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID116616865
Molecular FormulaC11H15F3O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CCSC(F)(F)F)CC2CCC1C2
InChIInChI=1S/C11H15F3O2S/c12-11(13,14)17-4-3-10(9(15)16)6-7-1-2-8(10)5-7/h7-8H,1-6H2,(H,15,16)
InChIKeyBAUPIBSMPVACJI-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 116616865) is 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(CCSC(F)(F)F)CC2CCC1C2.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BAUPIBSMPVACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2S/c12-11(13,14)17-4-3-10(9(15)16)6-7-1-2-8(10)5-7/h7-8H,1-6H2,(H,15,16).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 268.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 116616865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).