3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile

C16H21NO2S — CID 67130439

IUPAC3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(SCC2CCCCC2)ccc1O
InChIInChI=1S/C16H21NO2S/c17-9-8-16(19)14-10-13(6-7-15(14)18)20-11-12-4-2-1-3-5-12/h6-7,10,12,16,18-19H,1-5,8,11H2
InChIKeyXBCRHBXWZBSQBF-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.01
Rot. Bonds5

About 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile

3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile (PubChem CID 67130439) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile
PubChem CID67130439
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(SCC2CCCCC2)ccc1O
InChIInChI=1S/C16H21NO2S/c17-9-8-16(19)14-10-13(6-7-15(14)18)20-11-12-4-2-1-3-5-12/h6-7,10,12,16,18-19H,1-5,8,11H2
InChIKeyXBCRHBXWZBSQBF-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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Related Compounds

3-[3-(cyclohexylmethylsulfanyl)-5-hydroxyphenyl]-3-hydroxypropanenitrile
CID 67130455
3-[3-(cyclohexylmethylsulfanyl)phenyl]-2,2-dideuterio-3-hydroxypropanenitrile
CID 87282714
4-(cyclohexylmethylsulfanyl)benzene-1,2-diamine
CID 20532843
2-amino-5-(cyclopentylmethylsulfanyl)benzoic acid
CID 63119610
3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile
CID 143954792
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
3-(cyclopropylmethylsulfanyl)phenol
CID 112623566
1-[3-(cyclopentylmethylsulfanyl)phenyl]ethanamine
CID 64662332
2-(cyclopentylmethylsulfanyl)-5-methylbenzonitrile
CID 107930985
4-(cyclopentylmethylsulfanyl)-2-methylaniline
CID 63119416
4-bromo-2-[cyclohexyl(hydroxy)methyl]phenol
CID 54143973
2-(3-amino-1-hydroxypropyl)-4-(cyclohexylmethylsulfinyl)phenol
CID 143954812

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile (CID 67130439) is 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile is N#CCC(O)c1cc(SCC2CCCCC2)ccc1O.
What is the InChIKey of 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile?
The InChIKey is XBCRHBXWZBSQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c17-9-8-16(19)14-10-13(6-7-15(14)18)20-11-12-4-2-1-3-5-12/h6-7,10,12,16,18-19H,1-5,8,11H2.
What are the key properties of 3-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile?
3-[5-(cyclohexylmethylsulfanyl)-2-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-[5-(cyclohexylmethylsulfanyl)-2-hydroxyphenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 67130439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).