methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate

C14H19NO2S — CID 166237307

IUPACmethyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC2CSC(C)C2)c1
InChIInChI=1S/C14H19NO2S/c1-10-6-13(9-18-10)15-8-11-4-3-5-12(7-11)14(16)17-2/h3-5,7,10,13,15H,6,8-9H2,1-2H3
InChIKeyIAURCRZGOHCBIJ-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.46
Rot. Bonds4

About methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate

methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate (PubChem CID 166237307) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate
PubChem CID166237307
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC2CSC(C)C2)c1
InChIInChI=1S/C14H19NO2S/c1-10-6-13(9-18-10)15-8-11-4-3-5-12(7-11)14(16)17-2/h3-5,7,10,13,15H,6,8-9H2,1-2H3
InChIKeyIAURCRZGOHCBIJ-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(5-methylthiolan-3-yl)amino]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 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-(2-methoxycarbonylcyclopropyl)benzoate
CID 175336180
N-[2-(3-methoxyphenyl)ethyl]-5-methylthiolan-3-amine
CID 107850113
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(2,5-dimethylmorpholin-4-yl)methyl]benzoate
CID 134007278
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
CID 122035121
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate (CID 166237307) is methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate is COC(=O)c1cccc(CNC2CSC(C)C2)c1.
What is the InChIKey of methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate?
The InChIKey is IAURCRZGOHCBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10-6-13(9-18-10)15-8-11-4-3-5-12(7-11)14(16)17-2/h3-5,7,10,13,15H,6,8-9H2,1-2H3.
What are the key properties of methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate?
methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate has a molecular weight of 265.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(5-methylthiolan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 166237307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).