methyl 2-(4-methylanilino)sulfanylbenzoate

C15H15NO2S — CID 10038955

IUPACmethyl 2-(4-methylanilino)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNc1ccc(C)cc1
InChIInChI=1S/C15H15NO2S/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15(17)18-2/h3-10,16H,1-2H3
InChIKeyFGYCMXBMNLZKJP-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.90
Rot. Bonds4

About methyl 2-(4-methylanilino)sulfanylbenzoate

methyl 2-(4-methylanilino)sulfanylbenzoate (PubChem CID 10038955) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 2-(4-methylanilino)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylanilino)sulfanylbenzoate
PubChem CID10038955
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namemethyl 2-(4-methylanilino)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SNc1ccc(C)cc1
InChIInChI=1S/C15H15NO2S/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15(17)18-2/h3-10,16H,1-2H3
InChIKeyFGYCMXBMNLZKJP-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 4-methoxy-3-(4-methylanilino)sulfanylbenzoate
CID 144771560
methyl 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]sulfanylbenzoate
CID 143895324
methyl 2-benzamidosulfanylbenzoate
CID 11778802
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylanilino)sulfanylbenzoate?
The IUPAC name of methyl 2-(4-methylanilino)sulfanylbenzoate (CID 10038955) is methyl 2-(4-methylanilino)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(4-methylanilino)sulfanylbenzoate?
The canonical SMILES for methyl 2-(4-methylanilino)sulfanylbenzoate is COC(=O)c1ccccc1SNc1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylanilino)sulfanylbenzoate?
The InChIKey is FGYCMXBMNLZKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-11-7-9-12(10-8-11)16-19-14-6-4-3-5-13(14)15(17)18-2/h3-10,16H,1-2H3.
What are the key properties of methyl 2-(4-methylanilino)sulfanylbenzoate?
methyl 2-(4-methylanilino)sulfanylbenzoate has a molecular weight of 273.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylanilino)sulfanylbenzoate is sourced from PubChem (CID 10038955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).