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

C7H13F3O2S — CID 116628026

IUPAC2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C7H13F3O2S/c1-6(4-11,5-12)2-3-13-7(8,9)10/h11-12H,2-5H2,1H3
InChIKeySLAPYQTVVAOOEZ-UHFFFAOYSA-N
MW218.24 g/mol
LogP1.62
Rot. Bonds5

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

2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (PubChem CID 116628026) has the molecular formula C7H13F3O2S and a molecular weight of 218.24 g/mol. Its IUPAC name is 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
PubChem CID116628026
Molecular FormulaC7H13F3O2S
Molecular Weight218.24 g/mol
Exact Mass218.06
IUPAC Name2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol
SMILESCC(CO)(CO)CCSC(F)(F)F
InChIInChI=1S/C7H13F3O2S/c1-6(4-11,5-12)2-3-13-7(8,9)10/h11-12H,2-5H2,1H3
InChIKeySLAPYQTVVAOOEZ-UHFFFAOYSA-N
XLogP1.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol (CID 116628026) is 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is CC(CO)(CO)CCSC(F)(F)F.
What is the InChIKey of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
The InChIKey is SLAPYQTVVAOOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O2S/c1-6(4-11,5-12)2-3-13-7(8,9)10/h11-12H,2-5H2,1H3.
What are the key properties of 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol?
2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol has a molecular weight of 218.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 116628026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).