methyl 3-(4-aminophenyl)sulfanylpropanoate

C10H13NO2S — CID 14790237

IUPACmethyl 3-(4-aminophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3
InChIKeyQAVHLDCADYZYKN-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-(4-aminophenyl)sulfanylpropanoate

methyl 3-(4-aminophenyl)sulfanylpropanoate (PubChem CID 14790237) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)sulfanylpropanoate
PubChem CID14790237
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl 3-(4-aminophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C10H13NO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3
InChIKeyQAVHLDCADYZYKN-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.92
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

methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
methyl 3-(3-amino-5-methylphenyl)sulfanylpropanoate
CID 112648758
3-(4-aminophenyl)sulfanylpropanehydrazide
CID 63580911
3-(4-aminophenyl)sulfanyl-N-ethylpropanamide
CID 62324245
methyl 3-(3-amino-5-fluorophenyl)sulfanylpropanoate
CID 60877672
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
[4-(3-methoxy-3-oxopropyl)sulfanylphenyl] 2-methylprop-2-enoate
CID 70403164
4-(4-aminophenyl)sulfanyl-N-methylbutanamide
CID 63890787
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-aminophenyl)sulfanylpropanoate (CID 14790237) is methyl 3-(4-aminophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(N)cc1.
What is the InChIKey of methyl 3-(4-aminophenyl)sulfanylpropanoate?
The InChIKey is QAVHLDCADYZYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)6-7-14-9-4-2-8(11)3-5-9/h2-5H,6-7,11H2,1H3.
What are the key properties of methyl 3-(4-aminophenyl)sulfanylpropanoate?
methyl 3-(4-aminophenyl)sulfanylpropanoate has a molecular weight of 211.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)sulfanylpropanoate is sourced from PubChem (CID 14790237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).