methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate

C11H15NO4S — CID 112580224

IUPACmethyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1SCC(O)CO
InChIInChI=1S/C11H15NO4S/c1-16-11(15)8-3-2-4-9(12)10(8)17-6-7(14)5-13/h2-4,7,13-14H,5-6,12H2,1H3
InChIKeyKUPSRCFETHYQIB-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.50
Rot. Bonds5

About methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate

methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate (PubChem CID 112580224) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
PubChem CID112580224
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namemethyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1SCC(O)CO
InChIInChI=1S/C11H15NO4S/c1-16-11(15)8-3-2-4-9(12)10(8)17-6-7(14)5-13/h2-4,7,13-14H,5-6,12H2,1H3
InChIKeyKUPSRCFETHYQIB-UHFFFAOYSA-N
XLogP0.50
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
CID 79681822
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
CID 112580220
3-amino-2-(2-methylbutylsulfanyl)benzamide
CID 107753004
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate?
The IUPAC name of methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate (CID 112580224) is methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate is COC(=O)c1cccc(N)c1SCC(O)CO.
What is the InChIKey of methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate?
The InChIKey is KUPSRCFETHYQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-16-11(15)8-3-2-4-9(12)10(8)17-6-7(14)5-13/h2-4,7,13-14H,5-6,12H2,1H3.
What are the key properties of methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate?
methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate has a molecular weight of 257.31 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate is sourced from PubChem (CID 112580224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).