3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile

C18H19NOS — CID 67130373

IUPAC3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile
SMILESN#CCC(O)c1cccc(SCCCc2ccccc2)c1
InChIInChI=1S/C18H19NOS/c19-12-11-18(20)16-9-4-10-17(14-16)21-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,14,18,20H,5,8,11,13H2
InChIKeyUASBIOHYYXPSEC-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.36
Rot. Bonds7

About 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile

3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile (PubChem CID 67130373) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile
PubChem CID67130373
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile
SMILESN#CCC(O)c1cccc(SCCCc2ccccc2)c1
InChIInChI=1S/C18H19NOS/c19-12-11-18(20)16-9-4-10-17(14-16)21-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,14,18,20H,5,8,11,13H2
InChIKeyUASBIOHYYXPSEC-UHFFFAOYSA-N
XLogP4.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.36
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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Related Compounds

1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
CID 89091922
CID 89091922
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
3-[3-(cyclohexylamino)sulfanylphenyl]-3-hydroxypropanenitrile
CID 143954792
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
1-(3-chlorophenyl)-4-phenylbutan-1-ol
CID 55096467
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
2-(3-phenylpropylsulfanyl)acetonitrile
CID 82180867
2-[3-(3-fluoropropylsulfanyl)phenyl]acetonitrile
CID 84677111

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile?
The IUPAC name of 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile (CID 67130373) is 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile.
What is the SMILES notation for 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile?
The canonical SMILES for 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile is N#CCC(O)c1cccc(SCCCc2ccccc2)c1.
What is the InChIKey of 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile?
The InChIKey is UASBIOHYYXPSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c19-12-11-18(20)16-9-4-10-17(14-16)21-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,14,18,20H,5,8,11,13H2.
What are the key properties of 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile?
3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile has a molecular weight of 297.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[3-(3-phenylpropylsulfanyl)phenyl]propanenitrile is sourced from PubChem (CID 67130373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).