ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate

C13H19NO3S — CID 79511079

IUPACethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(OC)ccc1N
InChIInChI=1S/C13H19NO3S/c1-4-11(13(15)17-5-2)18-12-8-9(16-3)6-7-10(12)14/h6-8,11H,4-5,14H2,1-3H3
InChIKeyKBGQEMDIEAAQMY-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate

ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate (PubChem CID 79511079) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
PubChem CID79511079
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(OC)ccc1N
InChIInChI=1S/C13H19NO3S/c1-4-11(13(15)17-5-2)18-12-8-9(16-3)6-7-10(12)14/h6-8,11H,4-5,14H2,1-3H3
InChIKeyKBGQEMDIEAAQMY-UHFFFAOYSA-N
XLogP2.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate
CID 101356281
ethyl 2-(2-amino-5-methoxyphenyl)propanoate
CID 106987688
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
2-(2-amino-5-methoxyphenyl)sulfanyl-N-butan-2-ylacetamide
CID 79518792
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590
4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
4-(2-amino-5-methoxyphenyl)sulfanyl-N,N-diethylbutanamide
CID 79518808
4-(2-amino-5-methoxyphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 79511170
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
2-(2-amino-5-methoxyphenyl)sulfanyl-N-methylacetamide
CID 79519027
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
CID 79512385

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate (CID 79511079) is ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1cc(OC)ccc1N.
What is the InChIKey of ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate?
The InChIKey is KBGQEMDIEAAQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-11(13(15)17-5-2)18-12-8-9(16-3)6-7-10(12)14/h6-8,11H,4-5,14H2,1-3H3.
What are the key properties of ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate?
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate has a molecular weight of 269.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate is sourced from PubChem (CID 79511079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).