1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol

C9H6F6OS — CID 144882533

IUPAC1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol
SMILESFC(F)(F)C(S)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F6OS/c10-8(11,12)7(17,9(13,14)15)16-6-4-2-1-3-5-6/h1-5,17H
InChIKeyTZFFNYJFTFWMGU-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.82
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol

1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol (PubChem CID 144882533) has the molecular formula C9H6F6OS and a molecular weight of 276.20 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol
PubChem CID144882533
Molecular FormulaC9H6F6OS
Molecular Weight276.20 g/mol
Exact Mass276.00
IUPAC Name1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol
SMILESFC(F)(F)C(S)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F6OS/c10-8(11,12)7(17,9(13,14)15)16-6-4-2-1-3-5-6/h1-5,17H
InChIKeyTZFFNYJFTFWMGU-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.82
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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propan-2-ol;trifluoromethoxybenzene
CID 161029707
1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-4-phenylbenzene
CID 59927340
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol (CID 144882533) is 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol is FC(F)(F)C(S)(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol?
The InChIKey is TZFFNYJFTFWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6OS/c10-8(11,12)7(17,9(13,14)15)16-6-4-2-1-3-5-6/h1-5,17H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol?
1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol has a molecular weight of 276.20 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-phenoxypropane-2-thiol is sourced from PubChem (CID 144882533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).