methyl 3-(thiolan-3-ylmethylamino)benzoate

C13H17NO2S — CID 107131380

IUPACmethyl 3-(thiolan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCC2CCSC2)c1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)11-3-2-4-12(7-11)14-8-10-5-6-17-9-10/h2-4,7,10,14H,5-6,8-9H2,1H3
InChIKeyHFKWVTXCCMFMNG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.64
Rot. Bonds4

About methyl 3-(thiolan-3-ylmethylamino)benzoate

methyl 3-(thiolan-3-ylmethylamino)benzoate (PubChem CID 107131380) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 3-(thiolan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(thiolan-3-ylmethylamino)benzoate
PubChem CID107131380
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 3-(thiolan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cccc(NCC2CCSC2)c1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)11-3-2-4-12(7-11)14-8-10-5-6-17-9-10/h2-4,7,10,14H,5-6,8-9H2,1H3
InChIKeyHFKWVTXCCMFMNG-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-(thiolan-3-ylmethylamino)benzamide
CID 107131272
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
3-[(thiolan-3-ylmethylamino)methyl]benzamide
CID 107131427
methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]amino]benzoate
CID 108993498
methyl 3-[(2-cyclobutylacetyl)amino]benzoate
CID 103706367
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thiolan-3-ylmethylamino)benzoate?
The IUPAC name of methyl 3-(thiolan-3-ylmethylamino)benzoate (CID 107131380) is methyl 3-(thiolan-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-(thiolan-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-(thiolan-3-ylmethylamino)benzoate is COC(=O)c1cccc(NCC2CCSC2)c1.
What is the InChIKey of methyl 3-(thiolan-3-ylmethylamino)benzoate?
The InChIKey is HFKWVTXCCMFMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-13(15)11-3-2-4-12(7-11)14-8-10-5-6-17-9-10/h2-4,7,10,14H,5-6,8-9H2,1H3.
What are the key properties of methyl 3-(thiolan-3-ylmethylamino)benzoate?
methyl 3-(thiolan-3-ylmethylamino)benzoate has a molecular weight of 251.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiolan-3-ylmethylamino)benzoate is sourced from PubChem (CID 107131380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).