1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol

C4H5F5OS — CID 173032132

IUPAC1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol
SMILESCC(S)OC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5OS/c1-2(11)10-4(8,9)3(5,6)7/h2,11H,1H3
InChIKeyQEMMLBYXRXTZKQ-UHFFFAOYSA-N
MW196.14 g/mol
LogP2.43
Rot. Bonds2

About 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol

1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol (PubChem CID 173032132) has the molecular formula C4H5F5OS and a molecular weight of 196.14 g/mol. Its IUPAC name is 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol.

Molecular Properties

Compound Name1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol
PubChem CID173032132
Molecular FormulaC4H5F5OS
Molecular Weight196.14 g/mol
Exact Mass196.00
IUPAC Name1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol
SMILESCC(S)OC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5OS/c1-2(11)10-4(8,9)3(5,6)7/h2,11H,1H3
InChIKeyQEMMLBYXRXTZKQ-UHFFFAOYSA-N
XLogP2.43
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol?
The IUPAC name of 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol (CID 173032132) is 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol.
What is the SMILES notation for 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol?
The canonical SMILES for 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol is CC(S)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol?
The InChIKey is QEMMLBYXRXTZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5OS/c1-2(11)10-4(8,9)3(5,6)7/h2,11H,1H3.
What are the key properties of 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol?
1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol has a molecular weight of 196.14 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,2-pentafluoroethoxy)ethanethiol is sourced from PubChem (CID 173032132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).