methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate

C11H15NO3S — CID 62268827

IUPACmethyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
SMILESCOC(=O)CSCC(O)c1cccc(N)c1
InChIInChI=1S/C11H15NO3S/c1-15-11(14)7-16-6-10(13)8-3-2-4-9(12)5-8/h2-5,10,13H,6-7,12H2,1H3
InChIKeyCONBBPQGPWRUOH-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate

methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate (PubChem CID 62268827) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
PubChem CID62268827
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Namemethyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate
SMILESCOC(=O)CSCC(O)c1cccc(N)c1
InChIInChI=1S/C11H15NO3S/c1-15-11(14)7-16-6-10(13)8-3-2-4-9(12)5-8/h2-5,10,13H,6-7,12H2,1H3
InChIKeyCONBBPQGPWRUOH-UHFFFAOYSA-N
XLogP1.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-2-(2-methylbutylsulfanyl)ethanol
CID 107748858
methyl 3-[(3-aminophenyl)-(3-methoxy-3-oxopropyl)sulfanylmethyl]sulfanylpropanoate
CID 10020338
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958
methyl 2-[2-hydroxy-3-(3-methoxyphenyl)sulfanyl-3-phenylpropyl]sulfanylacetate
CID 15926584
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
methyl 2-[1-(3-aminophenyl)ethylsulfamoyl]acetate
CID 61359928
methyl N-[1-(3-aminophenyl)ethyl]-N-methylcarbamate
CID 43551139
1-(3-aminophenyl)-2-(3-methylphenyl)sulfanylethanol
CID 62267411
methyl 2-[2-amino-2-(4-methylphenyl)ethyl]sulfanylacetate
CID 64615416
4-(3-aminophenyl)-4-hydroxy-N-methylbutanamide
CID 82113079
1-(3-aminophenyl)-2-(3,5-dimethylphenyl)ethanol
CID 106695951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate (CID 62268827) is methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate is COC(=O)CSCC(O)c1cccc(N)c1.
What is the InChIKey of methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
The InChIKey is CONBBPQGPWRUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-15-11(14)7-16-6-10(13)8-3-2-4-9(12)5-8/h2-5,10,13H,6-7,12H2,1H3.
What are the key properties of methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate?
methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate has a molecular weight of 241.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-aminophenyl)-2-hydroxyethyl]sulfanylacetate is sourced from PubChem (CID 62268827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).