1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol

C4H4F6OS — CID 165362502

IUPAC1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol
SMILESFCOC(C(F)(F)F)C(F)(F)S
InChIInChI=1S/C4H4F6OS/c5-1-11-2(3(6,7)8)4(9,10)12/h2,12H,1H2
InChIKeyXZOXKYBXXCEUMG-UHFFFAOYSA-N
MW214.13 g/mol
LogP2.38
Rot. Bonds3

About 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol

1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol (PubChem CID 165362502) has the molecular formula C4H4F6OS and a molecular weight of 214.13 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol
PubChem CID165362502
Molecular FormulaC4H4F6OS
Molecular Weight214.13 g/mol
Exact Mass213.99
IUPAC Name1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol
SMILESFCOC(C(F)(F)F)C(F)(F)S
InChIInChI=1S/C4H4F6OS/c5-1-11-2(3(6,7)8)4(9,10)12/h2,12H,1H2
InChIKeyXZOXKYBXXCEUMG-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol (CID 165362502) is 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol is FCOC(C(F)(F)F)C(F)(F)S.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol?
The InChIKey is XZOXKYBXXCEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6OS/c5-1-11-2(3(6,7)8)4(9,10)12/h2,12H,1H2.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol?
1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol has a molecular weight of 214.13 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propane-1-thiol is sourced from PubChem (CID 165362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).