2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol

C11H12F4OS — CID 103290616

IUPAC2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol
SMILESCC(C)(CS)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H12F4OS/c1-11(2,5-17)4-16-10-8(14)6(12)3-7(13)9(10)15/h3,17H,4-5H2,1-2H3
InChIKeyMCLNDUXXYUJXFD-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.58
Rot. Bonds4

About 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol

2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol (PubChem CID 103290616) has the molecular formula C11H12F4OS and a molecular weight of 268.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol
PubChem CID103290616
Molecular FormulaC11H12F4OS
Molecular Weight268.27 g/mol
Exact Mass268.05
IUPAC Name2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol
SMILESCC(C)(CS)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H12F4OS/c1-11(2,5-17)4-16-10-8(14)6(12)3-7(13)9(10)15/h3,17H,4-5H2,1-2H3
InChIKeyMCLNDUXXYUJXFD-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol?
The IUPAC name of 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol (CID 103290616) is 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol.
What is the SMILES notation for 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol?
The canonical SMILES for 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol is CC(C)(CS)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol?
The InChIKey is MCLNDUXXYUJXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4OS/c1-11(2,5-17)4-16-10-8(14)6(12)3-7(13)9(10)15/h3,17H,4-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol?
2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol has a molecular weight of 268.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol is sourced from PubChem (CID 103290616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).