methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate

C11H15NO2S — CID 43618034

IUPACmethyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1ccc(N)cc1
InChIInChI=1S/C11H15NO2S/c1-14-11(13)8-15-7-6-9-2-4-10(12)5-3-9/h2-5H,6-8,12H2,1H3
InChIKeyBMTOSOAVDPJMOC-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.72
Rot. Bonds5

About methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate

methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate (PubChem CID 43618034) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
PubChem CID43618034
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1ccc(N)cc1
InChIInChI=1S/C11H15NO2S/c1-14-11(13)8-15-7-6-9-2-4-10(12)5-3-9/h2-5H,6-8,12H2,1H3
InChIKeyBMTOSOAVDPJMOC-UHFFFAOYSA-N
XLogP1.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-aminophenyl)ethylsulfanyl]-N-propylacetamide
CID 114233387
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
methyl 2-[2-oxo-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 43414117
methyl 2-[2-amino-2-(4-propylphenyl)ethyl]sulfanylacetate
CID 64615648
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
CID 60791696
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 43617946
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
4-[2-(2-methylpropylsulfanyl)ethyl]aniline
CID 43519820
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate (CID 43618034) is methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate is COC(=O)CSCCc1ccc(N)cc1.
What is the InChIKey of methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate?
The InChIKey is BMTOSOAVDPJMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-14-11(13)8-15-7-6-9-2-4-10(12)5-3-9/h2-5H,6-8,12H2,1H3.
What are the key properties of methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate?
methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate has a molecular weight of 225.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-aminophenyl)ethylsulfanyl]acetate is sourced from PubChem (CID 43618034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).