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

C9H17F3O2S — CID 116628028

IUPAC2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCCCC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3O2S/c1-2-3-8(6-13,7-14)4-5-15-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyFHXJFNKCUTXFRY-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.40
Rot. Bonds7

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

2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (PubChem CID 116628028) has the molecular formula C9H17F3O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
PubChem CID116628028
Molecular FormulaC9H17F3O2S
Molecular Weight246.29 g/mol
Exact Mass246.09
IUPAC Name2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCCCC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3O2S/c1-2-3-8(6-13,7-14)4-5-15-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyFHXJFNKCUTXFRY-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (CID 116628028) is 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is CCCC(CO)(CO)CCSC(F)(F)F.
What is the InChIKey of 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The InChIKey is FHXJFNKCUTXFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2S/c1-2-3-8(6-13,7-14)4-5-15-9(10,11)12/h13-14H,2-7H2,1H3.
What are the key properties of 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol has a molecular weight of 246.29 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 116628028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).