2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol

C8H12F2S — CID 88533789

IUPAC2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol
SMILESFC(F)(S)C1CC2CCC1C2
InChIInChI=1S/C8H12F2S/c9-8(10,11)7-4-5-1-2-6(7)3-5/h5-7,11H,1-4H2
InChIKeyQZWHZTJMAQCYGZ-UHFFFAOYSA-N
MW178.25 g/mol
LogP2.95
Rot. Bonds1

About 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol

2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol (PubChem CID 88533789) has the molecular formula C8H12F2S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol
PubChem CID88533789
Molecular FormulaC8H12F2S
Molecular Weight178.25 g/mol
Exact Mass178.06
IUPAC Name2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol
SMILESFC(F)(S)C1CC2CCC1C2
InChIInChI=1S/C8H12F2S/c9-8(10,11)7-4-5-1-2-6(7)3-5/h5-7,11H,1-4H2
InChIKeyQZWHZTJMAQCYGZ-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-difluoroethyl)bicyclo[2.2.1]heptane
CID 68641749
2-(1,1,1-trifluoro-2-methylpropan-2-yl)bicyclo[2.2.1]heptane
CID 118360310
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]heptane
CID 89413784
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58958840
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
CID 88533788
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 58861636
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
sodium 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59514422
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;hydroiodide
CID 172679832
2-(2-bicyclo[2.2.1]heptanyl)-1,2,2-trifluoroethanesulfonate
CID 59628556
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methylpropan-2-amine
CID 154963024
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
CID 123809858

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol (CID 88533789) is 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol is FC(F)(S)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol?
The InChIKey is QZWHZTJMAQCYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2S/c9-8(10,11)7-4-5-1-2-6(7)3-5/h5-7,11H,1-4H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol?
2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol has a molecular weight of 178.25 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol is sourced from PubChem (CID 88533789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).