ethyl 3-(3-aminophenyl)sulfanylbutanoate

C12H17NO2S — CID 79133925

IUPACethyl 3-(3-aminophenyl)sulfanylbutanoate
SMILESCCOC(=O)CC(C)Sc1cccc(N)c1
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)7-9(2)16-11-6-4-5-10(13)8-11/h4-6,8-9H,3,7,13H2,1-2H3
InChIKeyJSOIJZFIQSTRLD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.70
Rot. Bonds5

About ethyl 3-(3-aminophenyl)sulfanylbutanoate

ethyl 3-(3-aminophenyl)sulfanylbutanoate (PubChem CID 79133925) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 3-(3-aminophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-(3-aminophenyl)sulfanylbutanoate
PubChem CID79133925
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 3-(3-aminophenyl)sulfanylbutanoate
SMILESCCOC(=O)CC(C)Sc1cccc(N)c1
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)7-9(2)16-11-6-4-5-10(13)8-11/h4-6,8-9H,3,7,13H2,1-2H3
InChIKeyJSOIJZFIQSTRLD-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.70
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

2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
methyl 3-phenylsulfanylbutanoate
CID 10750953
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207
2-(3-aminophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 18894186
2-(3-aminophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 79133388
methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
CID 79149263
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
2-(3-aminophenyl)sulfanyl-N-tert-butylpropanamide
CID 79134421
ethyl 2-[5-(3-aminophenyl)sulfanyl-2-nitrosophenoxy]acetate
CID 163986844
5-phenylsulfanylhexan-3-one
CID 11275800
2-(3-aminophenyl)sulfanyl-N-prop-2-enylpropanamide
CID 79134025

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-aminophenyl)sulfanylbutanoate?
The IUPAC name of ethyl 3-(3-aminophenyl)sulfanylbutanoate (CID 79133925) is ethyl 3-(3-aminophenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 3-(3-aminophenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 3-(3-aminophenyl)sulfanylbutanoate is CCOC(=O)CC(C)Sc1cccc(N)c1.
What is the InChIKey of ethyl 3-(3-aminophenyl)sulfanylbutanoate?
The InChIKey is JSOIJZFIQSTRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-15-12(14)7-9(2)16-11-6-4-5-10(13)8-11/h4-6,8-9H,3,7,13H2,1-2H3.
What are the key properties of ethyl 3-(3-aminophenyl)sulfanylbutanoate?
ethyl 3-(3-aminophenyl)sulfanylbutanoate has a molecular weight of 239.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-aminophenyl)sulfanylbutanoate is sourced from PubChem (CID 79133925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).