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

C20H29NO2S — CID 70902553

IUPAC3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile
SMILESCCCCOc1cc(SCC2CCCCC2)cc(C(O)CC#N)c1
InChIInChI=1S/C20H29NO2S/c1-2-3-11-23-18-12-17(20(22)9-10-21)13-19(14-18)24-15-16-7-5-4-6-8-16/h12-14,16,20,22H,2-9,11,15H2,1H3
InChIKeyBRUWSGKJQFPDOO-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.48
Rot. Bonds9

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

3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile (PubChem CID 70902553) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile
PubChem CID70902553
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile
SMILESCCCCOc1cc(SCC2CCCCC2)cc(C(O)CC#N)c1
InChIInChI=1S/C20H29NO2S/c1-2-3-11-23-18-12-17(20(22)9-10-21)13-19(14-18)24-15-16-7-5-4-6-8-16/h12-14,16,20,22H,2-9,11,15H2,1H3
InChIKeyBRUWSGKJQFPDOO-UHFFFAOYSA-N
XLogP5.48
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile (CID 70902553) is 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile is CCCCOc1cc(SCC2CCCCC2)cc(C(O)CC#N)c1.
What is the InChIKey of 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The InChIKey is BRUWSGKJQFPDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-2-3-11-23-18-12-17(20(22)9-10-21)13-19(14-18)24-15-16-7-5-4-6-8-16/h12-14,16,20,22H,2-9,11,15H2,1H3.
What are the key properties of 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile?
3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile has a molecular weight of 347.52 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butoxy-5-(cyclohexylmethylsulfanyl)phenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 70902553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).