2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol

C12H20F6OS — CID 102723593

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6OS/c1-3-5-10(8-20,6-4-2)7-19-9(11(13,14)15)12(16,17)18/h9,20H,3-8H2,1-2H3
InChIKeyZFKFBBHVFONBMO-UHFFFAOYSA-N
MW326.35 g/mol
LogP5.01
Rot. Bonds8

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol

2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol (PubChem CID 102723593) has the molecular formula C12H20F6OS and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol
PubChem CID102723593
Molecular FormulaC12H20F6OS
Molecular Weight326.35 g/mol
Exact Mass326.11
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6OS/c1-3-5-10(8-20,6-4-2)7-19-9(11(13,14)15)12(16,17)18/h9,20H,3-8H2,1-2H3
InChIKeyZFKFBBHVFONBMO-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 55.01
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 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol (CID 102723593) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol is CCCC(CS)(CCC)COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol?
The InChIKey is ZFKFBBHVFONBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6OS/c1-3-5-10(8-20,6-4-2)7-19-9(11(13,14)15)12(16,17)18/h9,20H,3-8H2,1-2H3.
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol?
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol has a molecular weight of 326.35 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-propylpentane-1-thiol is sourced from PubChem (CID 102723593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).