2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol

C8H15F3O2S — CID 116628030

IUPAC2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCCC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-2-7(5-12,6-13)3-4-14-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyHZYOHDVDCDDHPX-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.01
Rot. Bonds6

About 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol

2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (PubChem CID 116628030) has the molecular formula C8H15F3O2S and a molecular weight of 232.27 g/mol. Its IUPAC name is 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
PubChem CID116628030
Molecular FormulaC8H15F3O2S
Molecular Weight232.27 g/mol
Exact Mass232.07
IUPAC Name2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCCC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-2-7(5-12,6-13)3-4-14-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyHZYOHDVDCDDHPX-UHFFFAOYSA-N
XLogP2.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,5,5-tetraethylheptan-1-ol
CID 20826079
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
2-ethyl-N-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-amine
CID 116617741
1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976
2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
CID 174549164
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
azanium;2,2-diethylbutan-1-ol;hydroxide
CID 161381888
CID 87987203
CID 87987203
2,4-diethyl-2,4-bis(hydroxymethyl)pentane-1,5-diol
CID 11644235
3,3-diethylhexane;2,2-diethylpentan-1-ol
CID 159667667

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (CID 116628030) is 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is CCC(CO)(CO)CCSC(F)(F)F.
What is the InChIKey of 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The InChIKey is HZYOHDVDCDDHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2S/c1-2-7(5-12,6-13)3-4-14-8(9,10)11/h12-13H,2-6H2,1H3.
What are the key properties of 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol has a molecular weight of 232.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 116628030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).