methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate

C14H19NO2S — CID 82969785

IUPACmethyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)C1CCSC1
InChIInChI=1S/C14H19NO2S/c1-15(12-7-8-18-10-12)9-11-5-3-4-6-13(11)14(16)17-2/h3-6,12H,7-10H2,1-2H3
InChIKeyVOPHWCOFXDWFQF-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate

methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate (PubChem CID 82969785) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate
PubChem CID82969785
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namemethyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN(C)C1CCSC1
InChIInChI=1S/C14H19NO2S/c1-15(12-7-8-18-10-12)9-11-5-3-4-6-13(11)14(16)17-2/h3-6,12H,7-10H2,1-2H3
InChIKeyVOPHWCOFXDWFQF-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate (CID 82969785) is methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate is COC(=O)c1ccccc1CN(C)C1CCSC1.
What is the InChIKey of methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate?
The InChIKey is VOPHWCOFXDWFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15(12-7-8-18-10-12)9-11-5-3-4-6-13(11)14(16)17-2/h3-6,12H,7-10H2,1-2H3.
What are the key properties of methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate?
methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate has a molecular weight of 265.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[methyl(thiolan-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 82969785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).