methyl 4-[(thiolan-3-ylamino)methyl]benzoate

C13H17NO2S — CID 103923433

IUPACmethyl 4-[(thiolan-3-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCSC2)cc1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)11-4-2-10(3-5-11)8-14-12-6-7-17-9-12/h2-5,12,14H,6-9H2,1H3
InChIKeyOMOSZTGMFHHFOG-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.07
Rot. Bonds4

About methyl 4-[(thiolan-3-ylamino)methyl]benzoate

methyl 4-[(thiolan-3-ylamino)methyl]benzoate (PubChem CID 103923433) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 4-[(thiolan-3-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(thiolan-3-ylamino)methyl]benzoate
PubChem CID103923433
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 4-[(thiolan-3-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCSC2)cc1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)11-4-2-10(3-5-11)8-14-12-6-7-17-9-12/h2-5,12,14H,6-9H2,1H3
InChIKeyOMOSZTGMFHHFOG-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
N-[(4-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 103701618
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate
CID 115882141
N-methyl-4-[(thian-4-ylamino)methyl]benzamide
CID 43329353
N-[(4-propoxyphenyl)methyl]thiolan-3-amine
CID 103701552
methyl 4-[[(3-carbamoylcyclohexyl)amino]methyl]benzoate
CID 75516263
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(thiolan-3-ylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(thiolan-3-ylamino)methyl]benzoate (CID 103923433) is methyl 4-[(thiolan-3-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(thiolan-3-ylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(thiolan-3-ylamino)methyl]benzoate is COC(=O)c1ccc(CNC2CCSC2)cc1.
What is the InChIKey of methyl 4-[(thiolan-3-ylamino)methyl]benzoate?
The InChIKey is OMOSZTGMFHHFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-13(15)11-4-2-10(3-5-11)8-14-12-6-7-17-9-12/h2-5,12,14H,6-9H2,1H3.
What are the key properties of methyl 4-[(thiolan-3-ylamino)methyl]benzoate?
methyl 4-[(thiolan-3-ylamino)methyl]benzoate has a molecular weight of 251.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(thiolan-3-ylamino)methyl]benzoate is sourced from PubChem (CID 103923433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).