methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate

C13H17NO3S — CID 106495160

IUPACmethyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SCC2CCCO2)c1N
InChIInChI=1S/C13H17NO3S/c1-16-13(15)10-5-2-6-11(12(10)14)18-8-9-4-3-7-17-9/h2,5-6,9H,3-4,7-8,14H2,1H3
InChIKeyRUUGXARGSZFWKT-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate

methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate (PubChem CID 106495160) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
PubChem CID106495160
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(SCC2CCCO2)c1N
InChIInChI=1S/C13H17NO3S/c1-16-13(15)10-5-2-6-11(12(10)14)18-8-9-4-3-7-17-9/h2,5-6,9H,3-4,7-8,14H2,1H3
InChIKeyRUUGXARGSZFWKT-UHFFFAOYSA-N
XLogP2.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733842
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733850
diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55395617
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733413
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733083
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733089
N-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9400725
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate?
The IUPAC name of methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate (CID 106495160) is methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate is COC(=O)c1cccc(SCC2CCCO2)c1N.
What is the InChIKey of methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate?
The InChIKey is RUUGXARGSZFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-16-13(15)10-5-2-6-11(12(10)14)18-8-9-4-3-7-17-9/h2,5-6,9H,3-4,7-8,14H2,1H3.
What are the key properties of methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate?
methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate has a molecular weight of 267.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 106495160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).