methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate

C16H17NO3S — CID 104825492

IUPACmethyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccccc1SC
InChIInChI=1S/C16H17NO3S/c1-19-16(18)15-11(6-5-7-12(15)17)10-20-13-8-3-4-9-14(13)21-2/h3-9H,10,17H2,1-2H3
InChIKeyHWMXDSKYLPCTLO-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate

methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate (PubChem CID 104825492) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
PubChem CID104825492
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccccc1SC
InChIInChI=1S/C16H17NO3S/c1-19-16(18)15-11(6-5-7-12(15)17)10-20-13-8-3-4-9-14(13)21-2/h3-9H,10,17H2,1-2H3
InChIKeyHWMXDSKYLPCTLO-UHFFFAOYSA-N
XLogP3.36
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.36
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-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
2-[2-[(2-methylsulfanylphenoxy)methyl]phenyl]acetohydrazide
CID 115465259
methyl 2-amino-6-[(2,3-dichlorophenyl)methoxy]benzoate
CID 107341836
methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate
CID 104825290
methyl 2-amino-6-[(3,5-difluorophenoxy)methyl]benzoate
CID 104825483
methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 104825390
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 107341847
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 2-amino-6-[(2-chloro-6-fluorophenoxy)methyl]benzoate
CID 104825565
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate (CID 104825492) is methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate is COC(=O)c1c(N)cccc1COc1ccccc1SC.
What is the InChIKey of methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate?
The InChIKey is HWMXDSKYLPCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-16(18)15-11(6-5-7-12(15)17)10-20-13-8-3-4-9-14(13)21-2/h3-9H,10,17H2,1-2H3.
What are the key properties of methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate?
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate has a molecular weight of 303.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate is sourced from PubChem (CID 104825492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).