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

C10H19F3O2S — CID 116628027

IUPAC2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C10H19F3O2S/c1-8(2)5-9(6-14,7-15)3-4-16-10(11,12)13/h8,14-15H,3-7H2,1-2H3
InChIKeyVPLDSHIBHNUJKL-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.65
Rot. Bonds7

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

2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (PubChem CID 116628027) has the molecular formula C10H19F3O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
PubChem CID116628027
Molecular FormulaC10H19F3O2S
Molecular Weight260.32 g/mol
Exact Mass260.11
IUPAC Name2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C10H19F3O2S/c1-8(2)5-9(6-14,7-15)3-4-16-10(11,12)13/h8,14-15H,3-7H2,1-2H3
InChIKeyVPLDSHIBHNUJKL-UHFFFAOYSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (CID 116628027) is 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is CC(C)CC(CO)(CO)CCSC(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The InChIKey is VPLDSHIBHNUJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3O2S/c1-8(2)5-9(6-14,7-15)3-4-16-10(11,12)13/h8,14-15H,3-7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol has a molecular weight of 260.32 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 116628027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).