3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile

C18H25NOS — CID 67130304

IUPAC3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(SCCCC2CCCCC2)c1
InChIInChI=1S/C18H25NOS/c19-12-11-18(20)16-9-4-10-17(14-16)21-13-5-8-15-6-2-1-3-7-15/h4,9-10,14-15,18,20H,1-3,5-8,11,13H2
InChIKeyPYGLYYYMJAQQCS-UHFFFAOYSA-N
MW303.47 g/mol
LogP5.09
Rot. Bonds7

About 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile

3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile (PubChem CID 67130304) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile
PubChem CID67130304
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(SCCCC2CCCCC2)c1
InChIInChI=1S/C18H25NOS/c19-12-11-18(20)16-9-4-10-17(14-16)21-13-5-8-15-6-2-1-3-7-15/h4,9-10,14-15,18,20H,1-3,5-8,11,13H2
InChIKeyPYGLYYYMJAQQCS-UHFFFAOYSA-N
XLogP5.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile (CID 67130304) is 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile is N#CCC(O)c1cccc(SCCCC2CCCCC2)c1.
What is the InChIKey of 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile?
The InChIKey is PYGLYYYMJAQQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c19-12-11-18(20)16-9-4-10-17(14-16)21-13-5-8-15-6-2-1-3-7-15/h4,9-10,14-15,18,20H,1-3,5-8,11,13H2.
What are the key properties of 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile?
3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile has a molecular weight of 303.47 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclohexylpropylsulfanyl)phenyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 67130304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).