2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol

C9H14F2S — CID 88533788

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
SMILESFC(F)(S)CC1CC2CCC1C2
InChIInChI=1S/C9H14F2S/c10-9(11,12)5-8-4-6-1-2-7(8)3-6/h6-8,12H,1-5H2
InChIKeyCZFWWJWYKXKIJU-UHFFFAOYSA-N
MW192.27 g/mol
LogP3.34
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol

2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol (PubChem CID 88533788) has the molecular formula C9H14F2S and a molecular weight of 192.27 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
PubChem CID88533788
Molecular FormulaC9H14F2S
Molecular Weight192.27 g/mol
Exact Mass192.08
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol
SMILESFC(F)(S)CC1CC2CCC1C2
InChIInChI=1S/C9H14F2S/c10-9(11,12)5-8-4-6-1-2-7(8)3-6/h6-8,12H,1-5H2
InChIKeyCZFWWJWYKXKIJU-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 53.34
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

3-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoropropane-1-sulfonic acid
CID 129061676
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
[8-(hydroxymethyl)-4-bicyclo[5.2.1]decanyl]methanol
CID 66848084
3-[(1S)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropan-1-amine
CID 89222977
[2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100594
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317
2-bicyclo[2.2.1]heptanyl(difluoro)methanethiol
CID 88533789
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-ethylbutan-1-ol
CID 79549926
1-(2-bicyclo[2.2.1]heptanyl)-2,3-dimethylbutan-2-ol
CID 79558507
2-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylbutan-1-ol
CID 79550101
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
(1S,2S,4S)-2-(bromomethyl)bicyclo[2.2.1]heptane
CID 12625652

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol (CID 88533788) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol is FC(F)(S)CC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol?
The InChIKey is CZFWWJWYKXKIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2S/c10-9(11,12)5-8-4-6-1-2-7(8)3-6/h6-8,12H,1-5H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol?
2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol has a molecular weight of 192.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoroethanethiol is sourced from PubChem (CID 88533788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).