2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol

C7H12F4OS — CID 89295097

IUPAC2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol
SMILESCC(F)(CCSCCO)C(F)(F)F
InChIInChI=1S/C7H12F4OS/c1-6(8,7(9,10)11)2-4-13-5-3-12/h12H,2-5H2,1H3
InChIKeyXNGSDNMVQMBRDQ-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.39
Rot. Bonds5

About 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol

2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol (PubChem CID 89295097) has the molecular formula C7H12F4OS and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol.

Molecular Properties

Compound Name2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol
PubChem CID89295097
Molecular FormulaC7H12F4OS
Molecular Weight220.23 g/mol
Exact Mass220.05
IUPAC Name2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol
SMILESCC(F)(CCSCCO)C(F)(F)F
InChIInChI=1S/C7H12F4OS/c1-6(8,7(9,10)11)2-4-13-5-3-12/h12H,2-5H2,1H3
InChIKeyXNGSDNMVQMBRDQ-UHFFFAOYSA-N
XLogP2.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol?
The IUPAC name of 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol (CID 89295097) is 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol.
What is the SMILES notation for 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol?
The canonical SMILES for 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol is CC(F)(CCSCCO)C(F)(F)F.
What is the InChIKey of 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol?
The InChIKey is XNGSDNMVQMBRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4OS/c1-6(8,7(9,10)11)2-4-13-5-3-12/h12H,2-5H2,1H3.
What are the key properties of 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol?
2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol has a molecular weight of 220.23 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4,4-tetrafluoro-3-methylbutyl)sulfanylethanol is sourced from PubChem (CID 89295097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).