methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate

C12H17NO2S — CID 63981770

IUPACmethyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCSC
InChIInChI=1S/C12H17NO2S/c1-15-12(14)11-6-4-3-5-10(11)9-13-7-8-16-2/h3-6,13H,7-9H2,1-2H3
InChIKeyVHNAQYRVOHTACK-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate

methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate (PubChem CID 63981770) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
PubChem CID63981770
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCCSC
InChIInChI=1S/C12H17NO2S/c1-15-12(14)11-6-4-3-5-10(11)9-13-7-8-16-2/h3-6,13H,7-9H2,1-2H3
InChIKeyVHNAQYRVOHTACK-UHFFFAOYSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate 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 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
N-[(2-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658226
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 60925943
methyl 2-[[2-(ethylsulfamoyl)ethylamino]methyl]benzoate
CID 103922739
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
methyl 2-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
CID 62322853

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate (CID 63981770) is methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate is COC(=O)c1ccccc1CNCCSC.
What is the InChIKey of methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate?
The InChIKey is VHNAQYRVOHTACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-12(14)11-6-4-3-5-10(11)9-13-7-8-16-2/h3-6,13H,7-9H2,1-2H3.
What are the key properties of methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate?
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate has a molecular weight of 239.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate is sourced from PubChem (CID 63981770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).