Methyl 3-[(3-aminophenyl)sulfanyl]propanoate

C10H13NO2S — CID 60877671

IUPACmethyl 3-(3-aminophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC=CC(=C1)N
InChIInChI=1S/C10H13NO2S/c1-13-10(12)5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3
InChIKeyODZFEJLYYXIBSF-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.60
Rot. Bonds5

About Methyl 3-[(3-aminophenyl)sulfanyl]propanoate

Methyl 3-[(3-aminophenyl)sulfanyl]propanoate (PubChem CID 60877671) has the molecular formula C10H13NO2S and a molecular weight of 211.28 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)sulfanylpropanoate.

Molecular Properties

Compound NameMethyl 3-[(3-aminophenyl)sulfanyl]propanoate
PubChem CID60877671
Molecular FormulaC10H13NO2S
Molecular Weight211.28 g/mol
Exact Mass211.07
IUPAC Namemethyl 3-(3-aminophenyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1=CC=CC(=C1)N
InChIInChI=1S/C10H13NO2S/c1-13-10(12)5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3
InChIKeyODZFEJLYYXIBSF-UHFFFAOYSA-N
XLogP1.60
TPSA77.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity187

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.60
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

(4-Aminophenylthio)acetic acid
CID 66907
2-(3-Aminophenyl)sulfonylethyl acetate
CID 18349459
Benzenamine, 3-(ethylthio)-
CID 74510
2-(3-Aminophenyl)sulfonylethyl oct-2-ynoate
CID 44377269
Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
Methyl 2-(4-aminobenzenesulfonyl)acetate
CID 14971364
3-(Propylsulfanyl)aniline
CID 22227794
4-((3-Methoxypropyl)sulfanyl)aniline
CID 51890157
3-(2-Propoxyethylsulfonyl)aniline
CID 44377291
2-(4-Amino-2-fluorophenyl)sulfanylacetic acid
CID 61320082
3-(2-Aminophenylthio)propanoic acid
CID 290499
2-[(2-Acetoxyeth-yl)sulphonyl]aniline
CID 18430337

Frequently Asked Questions

What is the IUPAC name of Methyl 3-[(3-aminophenyl)sulfanyl]propanoate?
The IUPAC name of Methyl 3-[(3-aminophenyl)sulfanyl]propanoate (CID 60877671) is methyl 3-(3-aminophenyl)sulfanylpropanoate.
What is the SMILES notation for Methyl 3-[(3-aminophenyl)sulfanyl]propanoate?
The canonical SMILES for Methyl 3-[(3-aminophenyl)sulfanyl]propanoate is COC(=O)CCSC1=CC=CC(=C1)N.
What is the InChIKey of Methyl 3-[(3-aminophenyl)sulfanyl]propanoate?
The InChIKey is ODZFEJLYYXIBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3.
What are the key properties of Methyl 3-[(3-aminophenyl)sulfanyl]propanoate?
Methyl 3-[(3-aminophenyl)sulfanyl]propanoate has a molecular weight of 211.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[(3-aminophenyl)sulfanyl]propanoate is sourced from PubChem (CID 60877671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).