3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile

C17H20F3NO2S — CID 67130285

IUPAC3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(OC(F)(F)F)cc(SCC2CCCCC2)c1
InChIInChI=1S/C17H20F3NO2S/c18-17(19,20)23-14-8-13(16(22)6-7-21)9-15(10-14)24-11-12-4-2-1-3-5-12/h8-10,12,16,22H,1-6,11H2
InChIKeyHTICUJGATAMPBQ-UHFFFAOYSA-N
MW359.41 g/mol
LogP5.20
Rot. Bonds6

About 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile

3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile (PubChem CID 67130285) has the molecular formula C17H20F3NO2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile
PubChem CID67130285
Molecular FormulaC17H20F3NO2S
Molecular Weight359.41 g/mol
Exact Mass359.12
IUPAC Name3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(OC(F)(F)F)cc(SCC2CCCCC2)c1
InChIInChI=1S/C17H20F3NO2S/c18-17(19,20)23-14-8-13(16(22)6-7-21)9-15(10-14)24-11-12-4-2-1-3-5-12/h8-10,12,16,22H,1-6,11H2
InChIKeyHTICUJGATAMPBQ-UHFFFAOYSA-N
XLogP5.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile (CID 67130285) is 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile is N#CCC(O)c1cc(OC(F)(F)F)cc(SCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile?
The InChIKey is HTICUJGATAMPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2S/c18-17(19,20)23-14-8-13(16(22)6-7-21)9-15(10-14)24-11-12-4-2-1-3-5-12/h8-10,12,16,22H,1-6,11H2.
What are the key properties of 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile?
3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile has a molecular weight of 359.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 67130285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).