2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol

C17H28F2O2S — CID 91460976

IUPAC2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
SMILESCCC(F)(S)C(C)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C17H28F2O2S/c1-3-17(19,22)16(2,18)13-9-12-8-11(13)10-14(12)21-15-6-4-5-7-20-15/h11-15,22H,3-10H2,1-2H3
InChIKeyWPKZHVQGRMLXPY-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.68
Rot. Bonds5

About 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol

2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol (PubChem CID 91460976) has the molecular formula C17H28F2O2S and a molecular weight of 334.47 g/mol. Its IUPAC name is 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol.

Molecular Properties

Compound Name2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
PubChem CID91460976
Molecular FormulaC17H28F2O2S
Molecular Weight334.47 g/mol
Exact Mass334.18
IUPAC Name2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
SMILESCCC(F)(S)C(C)(F)C1CC2CC1CC2OC1CCCCO1
InChIInChI=1S/C17H28F2O2S/c1-3-17(19,22)16(2,18)13-9-12-8-11(13)10-14(12)21-15-6-4-5-7-20-15/h11-15,22H,3-10H2,1-2H3
InChIKeyWPKZHVQGRMLXPY-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol with MolForge

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Related Compounds

2-[[5-[1,1,2,2-Tetrafluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58021693
2-[[5-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58021730
2-[[5-(1,1,2,2-Tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58435928
2-[[5-(2,2-Difluoroethyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 58436076
1,1,2,2-Tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 58445751
2-[[5-(2,2-Difluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 71263559
2-[[5-(1,1,2,2-Tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 89136997
1,1,2,2-Tetrafluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]ethanesulfinate
CID 89369480
2,3-Difluoro-2-[5-[(2-methylpropan-2-yl)oxymethoxy]-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol
CID 91075048
2-[[5-(3,4-Difluoro-4-methylhexan-3-yl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 91271854
2-[[5-[3-Ethyl-4-(fluoromethyl)oxetan-2-yl]-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 91337305
2-Fluoro-1-[(5-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-sulfanylbutan-1-ol
CID 91379355

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
The IUPAC name of 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol (CID 91460976) is 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol.
What is the SMILES notation for 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
The canonical SMILES for 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol is CCC(F)(S)C(C)(F)C1CC2CC1CC2OC1CCCCO1.
What is the InChIKey of 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
The InChIKey is WPKZHVQGRMLXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O2S/c1-3-17(19,22)16(2,18)13-9-12-8-11(13)10-14(12)21-15-6-4-5-7-20-15/h11-15,22H,3-10H2,1-2H3.
What are the key properties of 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol?
2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol has a molecular weight of 334.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-2-[5-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]pentane-3-thiol is sourced from PubChem (CID 91460976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).