3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile

C23H27NO2S — CID 70898160

IUPAC3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(OCc2ccccc2)cc(SCC2CCCCC2)c1
InChIInChI=1S/C23H27NO2S/c24-12-11-23(25)20-13-21(26-16-18-7-3-1-4-8-18)15-22(14-20)27-17-19-9-5-2-6-10-19/h1,3-4,7-8,13-15,19,23,25H,2,5-6,9-11,16-17H2
InChIKeyLBDZZYOZFCCMRJ-UHFFFAOYSA-N
MW381.54 g/mol
LogP5.89
Rot. Bonds8

About 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile

3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile (PubChem CID 70898160) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile
PubChem CID70898160
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(OCc2ccccc2)cc(SCC2CCCCC2)c1
InChIInChI=1S/C23H27NO2S/c24-12-11-23(25)20-13-21(26-16-18-7-3-1-4-8-18)15-22(14-20)27-17-19-9-5-2-6-10-19/h1,3-4,7-8,13-15,19,23,25H,2,5-6,9-11,16-17H2
InChIKeyLBDZZYOZFCCMRJ-UHFFFAOYSA-N
XLogP5.89
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.89
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-phenylmethoxyphenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile (CID 70898160) is 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile is N#CCC(O)c1cc(OCc2ccccc2)cc(SCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile?
The InChIKey is LBDZZYOZFCCMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S/c24-12-11-23(25)20-13-21(26-16-18-7-3-1-4-8-18)15-22(14-20)27-17-19-9-5-2-6-10-19/h1,3-4,7-8,13-15,19,23,25H,2,5-6,9-11,16-17H2.
What are the key properties of 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile?
3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile has a molecular weight of 381.54 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylsulfanyl)-5-phenylmethoxyphenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 70898160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).