2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile

C11H10F3NO2S — CID 79682931

IUPAC2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1SCC(O)CO
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)8-1-2-10(7(3-8)4-15)18-6-9(17)5-16/h1-3,9,16-17H,5-6H2
InChIKeySTVZPLMZTNGUQT-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.02
Rot. Bonds4

About 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile

2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 79682931) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
PubChem CID79682931
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1SCC(O)CO
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)8-1-2-10(7(3-8)4-15)18-6-9(17)5-16/h1-3,9,16-17H,5-6H2
InChIKeySTVZPLMZTNGUQT-UHFFFAOYSA-N
XLogP2.02
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile (CID 79682931) is 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1SCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is STVZPLMZTNGUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c12-11(13,14)8-1-2-10(7(3-8)4-15)18-6-9(17)5-16/h1-3,9,16-17H,5-6H2.
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile?
2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 277.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 79682931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).