methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate

C16H17NO2S — CID 115547596

IUPACmethyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCc2ccccc2C)c1N
InChIInChI=1S/C16H17NO2S/c1-11-6-3-4-7-12(11)10-20-14-9-5-8-13(15(14)17)16(18)19-2/h3-9H,10,17H2,1-2H3
InChIKeyKIBUIKMNOIMMJC-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.66
Rot. Bonds4

About methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate

methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate (PubChem CID 115547596) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
PubChem CID115547596
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCc2ccccc2C)c1N
InChIInChI=1S/C16H17NO2S/c1-11-6-3-4-7-12(11)10-20-14-9-5-8-13(15(14)17)16(18)19-2/h3-9H,10,17H2,1-2H3
InChIKeyKIBUIKMNOIMMJC-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 2-amino-3-(2-methylphenyl)sulfanylbenzoate
CID 113333426
methyl 2-amino-3-(2-methylbutylsulfanyl)benzoate
CID 107752994
2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79146518
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 4-[(2-amino-3-methylphenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698716
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903901
methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
CID 106495160

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate?
The IUPAC name of methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate (CID 115547596) is methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate?
The canonical SMILES for methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate is COC(=O)c1cccc(SCc2ccccc2C)c1N.
What is the InChIKey of methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate?
The InChIKey is KIBUIKMNOIMMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-6-3-4-7-12(11)10-20-14-9-5-8-13(15(14)17)16(18)19-2/h3-9H,10,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate?
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate has a molecular weight of 287.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 115547596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).