methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate

C15H23NO3S — CID 64612897

IUPACmethyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
SMILESCNC(CSCCC(=O)OC)c1cc(C)ccc1OC
InChIInChI=1S/C15H23NO3S/c1-11-5-6-14(18-3)12(9-11)13(16-2)10-20-8-7-15(17)19-4/h5-6,9,13,16H,7-8,10H2,1-4H3
InChIKeyRRHVPWPGELWJQH-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.56
Rot. Bonds8

About methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate

methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate (PubChem CID 64612897) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
PubChem CID64612897
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namemethyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
SMILESCNC(CSCCC(=O)OC)c1cc(C)ccc1OC
InChIInChI=1S/C15H23NO3S/c1-11-5-6-14(18-3)12(9-11)13(16-2)10-20-8-7-15(17)19-4/h5-6,9,13,16H,7-8,10H2,1-4H3
InChIKeyRRHVPWPGELWJQH-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
CID 64613723
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
CID 64610705
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
CID 64612895
2-butan-2-ylsulfanyl-1-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 64612602
N-ethyl-2-(2-methoxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64613261
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)butanoate
CID 82347001
3-methoxy-1-(2-methoxy-5-methylphenyl)-N-methylpropan-1-amine
CID 62797159
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylphenyl)sulfanylethanamine
CID 64650228
1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848296
1-(2-methoxy-5-methylphenyl)-N-methylbutan-1-amine
CID 43626227
2-(2-methoxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64614931
methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
CID 64675155

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate (CID 64612897) is methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate is CNC(CSCCC(=O)OC)c1cc(C)ccc1OC.
What is the InChIKey of methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate?
The InChIKey is RRHVPWPGELWJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11-5-6-14(18-3)12(9-11)13(16-2)10-20-8-7-15(17)19-4/h5-6,9,13,16H,7-8,10H2,1-4H3.
What are the key properties of methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate?
methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate has a molecular weight of 297.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate is sourced from PubChem (CID 64612897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).