3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol

C15H19FOS — CID 171962397

IUPAC3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(CCc2ccccc2F)CC2CCC(C1)S2
InChIInChI=1S/C15H19FOS/c16-14-4-2-1-3-11(14)7-8-15(17)9-12-5-6-13(10-15)18-12/h1-4,12-13,17H,5-10H2
InChIKeyAZPRIGKQVFNWHZ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.55
Rot. Bonds3

About 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol

3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171962397) has the molecular formula C15H19FOS and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171962397
Molecular FormulaC15H19FOS
Molecular Weight266.38 g/mol
Exact Mass266.11
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(CCc2ccccc2F)CC2CCC(C1)S2
InChIInChI=1S/C15H19FOS/c16-14-4-2-1-3-11(14)7-8-15(17)9-12-5-6-13(10-15)18-12/h1-4,12-13,17H,5-10H2
InChIKeyAZPRIGKQVFNWHZ-UHFFFAOYSA-N
XLogP3.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 171962397) is 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol is OC1(CCc2ccccc2F)CC2CCC(C1)S2.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is AZPRIGKQVFNWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FOS/c16-14-4-2-1-3-11(14)7-8-15(17)9-12-5-6-13(10-15)18-12/h1-4,12-13,17H,5-10H2.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol?
3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 266.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).