methyl 3-amino-4-benzylsulfanylbenzoate

C15H15NO2S — CID 61312286

IUPACmethyl 3-amino-4-benzylsulfanylbenzoate
SMILESCOC(=O)c1ccc(SCc2ccccc2)c(N)c1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-7-8-14(13(16)9-12)19-10-11-5-3-2-4-6-11/h2-9H,10,16H2,1H3
InChIKeyXVEVYAQCQPAANR-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.35
Rot. Bonds4

About methyl 3-amino-4-benzylsulfanylbenzoate

methyl 3-amino-4-benzylsulfanylbenzoate (PubChem CID 61312286) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is methyl 3-amino-4-benzylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-benzylsulfanylbenzoate
PubChem CID61312286
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Namemethyl 3-amino-4-benzylsulfanylbenzoate
SMILESCOC(=O)c1ccc(SCc2ccccc2)c(N)c1
InChIInChI=1S/C15H15NO2S/c1-18-15(17)12-7-8-14(13(16)9-12)19-10-11-5-3-2-4-6-11/h2-9H,10,16H2,1H3
InChIKeyXVEVYAQCQPAANR-UHFFFAOYSA-N
XLogP3.35
TPSA52.32 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 ≤ 53.35
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 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
4-amino-3-benzylsulfanylbenzamide
CID 55189643
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
3-(2-amino-4-methoxycarbonylphenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175163390

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-benzylsulfanylbenzoate?
The IUPAC name of methyl 3-amino-4-benzylsulfanylbenzoate (CID 61312286) is methyl 3-amino-4-benzylsulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-4-benzylsulfanylbenzoate?
The canonical SMILES for methyl 3-amino-4-benzylsulfanylbenzoate is COC(=O)c1ccc(SCc2ccccc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-benzylsulfanylbenzoate?
The InChIKey is XVEVYAQCQPAANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-18-15(17)12-7-8-14(13(16)9-12)19-10-11-5-3-2-4-6-11/h2-9H,10,16H2,1H3.
What are the key properties of methyl 3-amino-4-benzylsulfanylbenzoate?
methyl 3-amino-4-benzylsulfanylbenzoate has a molecular weight of 273.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-benzylsulfanylbenzoate is sourced from PubChem (CID 61312286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).