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

C9H17F3OS — CID 129154393

IUPAC4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
SMILESCCC(CC(O)C(F)(F)F)C(C)SC
InChIInChI=1S/C9H17F3OS/c1-4-7(6(2)14-3)5-8(13)9(10,11)12/h6-8,13H,4-5H2,1-3H3
InChIKeyAJCYAUATKLJADL-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.08
Rot. Bonds5

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

4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol (PubChem CID 129154393) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol.

Molecular Properties

Compound Name4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
PubChem CID129154393
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
SMILESCCC(CC(O)C(F)(F)F)C(C)SC
InChIInChI=1S/C9H17F3OS/c1-4-7(6(2)14-3)5-8(13)9(10,11)12/h6-8,13H,4-5H2,1-3H3
InChIKeyAJCYAUATKLJADL-UHFFFAOYSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol?
The IUPAC name of 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol (CID 129154393) is 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol.
What is the SMILES notation for 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol?
The canonical SMILES for 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol is CCC(CC(O)C(F)(F)F)C(C)SC.
What is the InChIKey of 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol?
The InChIKey is AJCYAUATKLJADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-4-7(6(2)14-3)5-8(13)9(10,11)12/h6-8,13H,4-5H2,1-3H3.
What are the key properties of 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol?
4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol has a molecular weight of 230.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol is sourced from PubChem (CID 129154393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).