methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate

C16H17NO2S — CID 159129847

IUPACmethyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1Sc1ccc(C)cc1N
InChIInChI=1S/C16H17NO2S/c1-10-5-7-14(13(17)8-10)20-15-9-11(2)4-6-12(15)16(18)19-3/h4-9H,17H2,1-3H3
InChIKeyNAXQOFGJDRVWPE-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.82
Rot. Bonds3

About methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate

methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate (PubChem CID 159129847) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate
PubChem CID159129847
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1Sc1ccc(C)cc1N
InChIInChI=1S/C16H17NO2S/c1-10-5-7-14(13(17)8-10)20-15-9-11(2)4-6-12(15)16(18)19-3/h4-9H,17H2,1-3H3
InChIKeyNAXQOFGJDRVWPE-UHFFFAOYSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.82
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-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 5-amino-2-methoxy-4-(2-methoxycarbonylphenyl)sulfanylbenzoate
CID 118368546
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 5-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 61382843
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
CID 82572853
(2-amino-4-methylphenyl) methyl carbonate
CID 130705115
methyl 2-(2-amino-4-methylanilino)propanoate
CID 61499476
2-(2-amino-4-methylphenyl)sulfanylacetohydrazide
CID 63582750

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate?
The IUPAC name of methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate (CID 159129847) is methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate.
What is the SMILES notation for methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate?
The canonical SMILES for methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate is COC(=O)c1ccc(C)cc1Sc1ccc(C)cc1N.
What is the InChIKey of methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate?
The InChIKey is NAXQOFGJDRVWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-10-5-7-14(13(17)8-10)20-15-9-11(2)4-6-12(15)16(18)19-3/h4-9H,17H2,1-3H3.
What are the key properties of methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate?
methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate has a molecular weight of 287.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate is sourced from PubChem (CID 159129847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).