methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate

C19H19NO2S — CID 54377298

IUPACmethyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO2S/c1-22-19(21)4-2-3-13-23-18-11-9-17(10-12-18)16-7-5-15(14-20)6-8-16/h5-12H,2-4,13H2,1H3
InChIKeyUXKUSDYOURHXSF-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.66
Rot. Bonds7

About methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate

methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate (PubChem CID 54377298) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
PubChem CID54377298
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Namemethyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
SMILESCOC(=O)CCCCSc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H19NO2S/c1-22-19(21)4-2-3-13-23-18-11-9-17(10-12-18)16-7-5-15(14-20)6-8-16/h5-12H,2-4,13H2,1H3
InChIKeyUXKUSDYOURHXSF-UHFFFAOYSA-N
XLogP4.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
CID 18933525
1-S,9-S-bis[4-(4-cyanophenyl)phenyl] nonanebis(thioate)
CID 72715659
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate?
The IUPAC name of methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate (CID 54377298) is methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate.
What is the SMILES notation for methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate?
The canonical SMILES for methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate is COC(=O)CCCCSc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate?
The InChIKey is UXKUSDYOURHXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-22-19(21)4-2-3-13-23-18-11-9-17(10-12-18)16-7-5-15(14-20)6-8-16/h5-12H,2-4,13H2,1H3.
What are the key properties of methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate?
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate has a molecular weight of 325.43 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate is sourced from PubChem (CID 54377298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).