methyl 2-methyl-3-(thiolan-3-ylamino)benzoate

C13H17NO2S — CID 43714402

IUPACmethyl 2-methyl-3-(thiolan-3-ylamino)benzoate
SMILESCOC(=O)c1cccc(NC2CCSC2)c1C
InChIInChI=1S/C13H17NO2S/c1-9-11(13(15)16-2)4-3-5-12(9)14-10-6-7-17-8-10/h3-5,10,14H,6-8H2,1-2H3
InChIKeyHHDIFVJHIXAGQI-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-methyl-3-(thiolan-3-ylamino)benzoate

methyl 2-methyl-3-(thiolan-3-ylamino)benzoate (PubChem CID 43714402) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-methyl-3-(thiolan-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(thiolan-3-ylamino)benzoate
PubChem CID43714402
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-methyl-3-(thiolan-3-ylamino)benzoate
SMILESCOC(=O)c1cccc(NC2CCSC2)c1C
InChIInChI=1S/C13H17NO2S/c1-9-11(13(15)16-2)4-3-5-12(9)14-10-6-7-17-8-10/h3-5,10,14H,6-8H2,1-2H3
InChIKeyHHDIFVJHIXAGQI-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(thiolan-3-ylamino)benzoic acid
CID 103064516
methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate
CID 43784592
methyl 2-methyl-3-[(2-methylsulfonylcyclopentyl)amino]benzoate
CID 65043932
methyl 2-(cyclopropylamino)benzoate
CID 83697867
N-(3-methoxy-2,4-dimethylphenyl)thiolan-3-amine
CID 43738970
methyl 6-(thiolan-3-ylamino)pyridazine-3-carboxylate
CID 103704261
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
CID 62840217
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
CID 58869759
N-(2,3-dimethylphenyl)thian-4-amine
CID 43511316
methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate
CID 114195380

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(thiolan-3-ylamino)benzoate?
The IUPAC name of methyl 2-methyl-3-(thiolan-3-ylamino)benzoate (CID 43714402) is methyl 2-methyl-3-(thiolan-3-ylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(thiolan-3-ylamino)benzoate?
The canonical SMILES for methyl 2-methyl-3-(thiolan-3-ylamino)benzoate is COC(=O)c1cccc(NC2CCSC2)c1C.
What is the InChIKey of methyl 2-methyl-3-(thiolan-3-ylamino)benzoate?
The InChIKey is HHDIFVJHIXAGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-11(13(15)16-2)4-3-5-12(9)14-10-6-7-17-8-10/h3-5,10,14H,6-8H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(thiolan-3-ylamino)benzoate?
methyl 2-methyl-3-(thiolan-3-ylamino)benzoate has a molecular weight of 251.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(thiolan-3-ylamino)benzoate is sourced from PubChem (CID 43714402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).