methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate

C17H19NO2S — CID 115461023

IUPACmethyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1cccc(C)c1N
InChIInChI=1S/C17H19NO2S/c1-12-6-5-9-15(17(12)18)21-11-14-8-4-3-7-13(14)10-16(19)20-2/h3-9H,10-11,18H2,1-2H3
InChIKeyFXGHVVCYZFIDPJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate

methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate (PubChem CID 115461023) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
PubChem CID115461023
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1cccc(C)c1N
InChIInChI=1S/C17H19NO2S/c1-12-6-5-9-15(17(12)18)21-11-14-8-4-3-7-13(14)10-16(19)20-2/h3-9H,10-11,18H2,1-2H3
InChIKeyFXGHVVCYZFIDPJ-UHFFFAOYSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.59
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-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
CID 54079299
methyl 2-[2-[(3-amino-4-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 115460918
2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79146518
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
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-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
3-[(2-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459216

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate (CID 115461023) is methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1cccc(C)c1N.
What is the InChIKey of methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate?
The InChIKey is FXGHVVCYZFIDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-6-5-9-15(17(12)18)21-11-14-8-4-3-7-13(14)10-16(19)20-2/h3-9H,10-11,18H2,1-2H3.
What are the key properties of methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate has a molecular weight of 301.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 115461023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).