methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate

C17H19NO2S — CID 115461388

IUPACmethyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNc1cccc(SC)c1
InChIInChI=1S/C17H19NO2S/c1-20-17(19)10-13-6-3-4-7-14(13)12-18-15-8-5-9-16(11-15)21-2/h3-9,11,18H,10,12H2,1-2H3
InChIKeyJWDXOYZOVDOCED-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.74
Rot. Bonds6

About methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate

methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate (PubChem CID 115461388) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
PubChem CID115461388
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNc1cccc(SC)c1
InChIInChI=1S/C17H19NO2S/c1-20-17(19)10-13-6-3-4-7-14(13)12-18-15-8-5-9-16(11-15)21-2/h3-9,11,18H,10,12H2,1-2H3
InChIKeyJWDXOYZOVDOCED-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[(3-chloroanilino)methyl]phenyl]acetate
CID 115461452
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793
methyl 2-[2-[(4-chloroanilino)methyl]phenyl]acetate
CID 115461456
methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
CID 107583241
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
CID 107452349
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43217319
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
1-[(2-methoxyphenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087564
N-(3-methylsulfanylphenyl)-2-(2-methylsulfonylphenyl)acetamide
CID 110439326
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
N-methyl-2-(3-methylsulfanylanilino)acetamide
CID 28568297
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate (CID 115461388) is methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNc1cccc(SC)c1.
What is the InChIKey of methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate?
The InChIKey is JWDXOYZOVDOCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-17(19)10-13-6-3-4-7-14(13)12-18-15-8-5-9-16(11-15)21-2/h3-9,11,18H,10,12H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate?
methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate has a molecular weight of 301.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate is sourced from PubChem (CID 115461388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).