methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate

C13H19NO3S — CID 82182992

IUPACmethyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCOc1ccc(N)cc1
InChIInChI=1S/C13H19NO3S/c1-16-13(15)3-2-9-18-10-8-17-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10,14H2,1H3
InChIKeyVSAFGQGWWYVVRG-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.33
Rot. Bonds8

About methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate

methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate (PubChem CID 82182992) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
PubChem CID82182992
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
SMILESCOC(=O)CCCSCCOc1ccc(N)cc1
InChIInChI=1S/C13H19NO3S/c1-16-13(15)3-2-9-18-10-8-17-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10,14H2,1H3
InChIKeyVSAFGQGWWYVVRG-UHFFFAOYSA-N
XLogP2.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
methyl 3-[2-(3-aminophenoxy)ethylsulfanyl]propanoate
CID 43617683
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 3-[3-(4-aminophenoxy)-2-hydroxypropyl]sulfanylpropanoate
CID 62268640
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
3-methoxypropyl 3-(4-aminophenoxy)propanoate
CID 61310802
methyl 4-[4-[(diaminomethylideneamino)methyl]phenoxy]butanoate
CID 111337632
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
4-(4-aminophenoxy)butanoic acid
CID 14451763
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate?
The IUPAC name of methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate (CID 82182992) is methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate.
What is the SMILES notation for methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate?
The canonical SMILES for methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate is COC(=O)CCCSCCOc1ccc(N)cc1.
What is the InChIKey of methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate?
The InChIKey is VSAFGQGWWYVVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-16-13(15)3-2-9-18-10-8-17-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10,14H2,1H3.
What are the key properties of methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate?
methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate has a molecular weight of 269.37 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate is sourced from PubChem (CID 82182992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).