methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate

C13H15NO3S — CID 65341750

IUPACmethyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H15NO3S/c1-16-12-4-3-10(7-11(12)8-14)9-18-6-5-13(15)17-2/h3-4,7H,5-6,9H2,1-2H3
InChIKeyHORWLKBJAHTCRV-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.36
Rot. Bonds6

About methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate

methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 65341750) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID65341750
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C13H15NO3S/c1-16-12-4-3-10(7-11(12)8-14)9-18-6-5-13(15)17-2/h3-4,7H,5-6,9H2,1-2H3
InChIKeyHORWLKBJAHTCRV-UHFFFAOYSA-N
XLogP2.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.36
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

3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 65341033
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate (CID 65341750) is methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate is COC(=O)CCSCc1ccc(OC)c(C#N)c1.
What is the InChIKey of methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is HORWLKBJAHTCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-16-12-4-3-10(7-11(12)8-14)9-18-6-5-13(15)17-2/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate?
methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 265.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 65341750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).