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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Related Compounds

4-Ethyl-1,1,1-trifluoro-5-sulfanylhexan-2-ol
CID 123495345
4-Ethyl-1,1,1-trifluoro-2-methyl-5-methylsulfanylhexan-2-ol
CID 129153585
(4S)-4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129153599
4-Methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol
CID 143602658
(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol
CID 163781208
3-[(Methylsulfanyl)methyl]hexan-2-ol
CID 138402886
5,5,5-Trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol
CID 65135328
4-(3,3,3-Trifluoropropyl)thiolan-3-ol
CID 83191451
4-(4,4,4-Trifluorobutyl)thiolan-3-ol
CID 83191539
5,5,5-Trifluoro-1-(thian-4-yl)pentan-2-ol
CID 105104596
4,4,4-Trifluoro-1-(thiolan-3-yl)butan-1-ol
CID 105104715
4,4,4-Trifluoro-1-(2-methylthiolan-2-yl)butan-1-ol
CID 105104732

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).