ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate

C12H17NO3S — CID 82776433

IUPACethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSc1ccc(N)cc1
InChIInChI=1S/C12H17NO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8,13H2,1H3
InChIKeyKDYIYRSSKLOQGQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.67
Rot. Bonds6

About ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate

ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate (PubChem CID 82776433) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
PubChem CID82776433
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSc1ccc(N)cc1
InChIInChI=1S/C12H17NO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8,13H2,1H3
InChIKeyKDYIYRSSKLOQGQ-UHFFFAOYSA-N
XLogP1.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.67
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

ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
ethyl 3-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 82775944
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
ethyl 3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3822568
ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 7084943
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 23332067
ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 60743529
ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 129389889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate (CID 82776433) is ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate is CCOC(=O)CC(O)CSc1ccc(N)cc1.
What is the InChIKey of ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate?
The InChIKey is KDYIYRSSKLOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6,10,14H,2,7-8,13H2,1H3.
What are the key properties of ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate?
ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate has a molecular weight of 255.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate is sourced from PubChem (CID 82776433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).