methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate

C19H17NO3S — CID 18933525

IUPACmethyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17NO3S/c1-23-19(22)10-11-24-13-18(21)17-8-6-16(7-9-17)15-4-2-14(12-20)3-5-15/h2-9H,10-11,13H2,1H3
InChIKeyJJYHOILAFXFJFR-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.70
Rot. Bonds7

About methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate (PubChem CID 18933525) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
PubChem CID18933525
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Namemethyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H17NO3S/c1-23-19(22)10-11-24-13-18(21)17-8-6-16(7-9-17)15-4-2-14(12-20)3-5-15/h2-9H,10-11,13H2,1H3
InChIKeyJJYHOILAFXFJFR-UHFFFAOYSA-N
XLogP3.70
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
CID 107752768
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
CID 43225023
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate (CID 18933525) is methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is JJYHOILAFXFJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-23-19(22)10-11-24-13-18(21)17-8-6-16(7-9-17)15-4-2-14(12-20)3-5-15/h2-9H,10-11,13H2,1H3.
What are the key properties of methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 339.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 18933525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).