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

C16H21NO2S — CID 67130455

IUPAC3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(O)cc(SCC2CCCCC2)c1
InChIInChI=1S/C16H21NO2S/c17-7-6-16(19)13-8-14(18)10-15(9-13)20-11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-6,11H2
InChIKeyTYZDQVDERQCBRI-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.01
Rot. Bonds5

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

3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile (PubChem CID 67130455) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile
PubChem CID67130455
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(O)cc(SCC2CCCCC2)c1
InChIInChI=1S/C16H21NO2S/c17-7-6-16(19)13-8-14(18)10-15(9-13)20-11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-6,11H2
InChIKeyTYZDQVDERQCBRI-UHFFFAOYSA-N
XLogP4.01
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile (CID 67130455) is 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile is N#CCC(O)c1cc(O)cc(SCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile?
The InChIKey is TYZDQVDERQCBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c17-7-6-16(19)13-8-14(18)10-15(9-13)20-11-12-4-2-1-3-5-12/h8-10,12,16,18-19H,1-6,11H2.
What are the key properties of 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile?
3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile has a molecular weight of 291.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 67130455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).