4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol

C8H15F3OS — CID 123495345

IUPAC4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol
SMILESCCC(CC(O)C(F)(F)F)C(C)S
InChIInChI=1S/C8H15F3OS/c1-3-6(5(2)13)4-7(12)8(9,10)11/h5-7,12-13H,3-4H2,1-2H3
InChIKeyDIBMZYILWLLDDT-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.64
Rot. Bonds4

About 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol

4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol (PubChem CID 123495345) has the molecular formula C8H15F3OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol.

Molecular Properties

Compound Name4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol
PubChem CID123495345
Molecular FormulaC8H15F3OS
Molecular Weight216.27 g/mol
Exact Mass216.08
IUPAC Name4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol
SMILESCCC(CC(O)C(F)(F)F)C(C)S
InChIInChI=1S/C8H15F3OS/c1-3-6(5(2)13)4-7(12)8(9,10)11/h5-7,12-13H,3-4H2,1-2H3
InChIKeyDIBMZYILWLLDDT-UHFFFAOYSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
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 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol?
The IUPAC name of 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol (CID 123495345) is 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol.
What is the SMILES notation for 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol?
The canonical SMILES for 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol is CCC(CC(O)C(F)(F)F)C(C)S.
What is the InChIKey of 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol?
The InChIKey is DIBMZYILWLLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3OS/c1-3-6(5(2)13)4-7(12)8(9,10)11/h5-7,12-13H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol?
4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol has a molecular weight of 216.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol is sourced from PubChem (CID 123495345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).