3-[(4-aminophenyl)methylsulfanyl]propanoic acid

C10H13NO2S — CID 82178312

IUPAC3-[(4-aminophenyl)methylsulfanyl]propanoic acid
SMILESNc1ccc(CSCCC(=O)O)cc1
InChIInChI=1S/C10H13NO2S/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13/h1-4H,5-7,11H2,(H,12,13)
InChIKeyWASZGDNEQPENSF-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.98
Rot. Bonds5

About 3-[(4-aminophenyl)methylsulfanyl]propanoic acid

3-[(4-aminophenyl)methylsulfanyl]propanoic acid (PubChem CID 82178312) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-aminophenyl)methylsulfanyl]propanoic acid
PubChem CID82178312
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-[(4-aminophenyl)methylsulfanyl]propanoic acid
SMILESNc1ccc(CSCCC(=O)O)cc1
InChIInChI=1S/C10H13NO2S/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13/h1-4H,5-7,11H2,(H,12,13)
InChIKeyWASZGDNEQPENSF-UHFFFAOYSA-N
XLogP1.98
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]propanoic acid (CID 82178312) is 3-[(4-aminophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(4-aminophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(4-aminophenyl)methylsulfanyl]propanoic acid is Nc1ccc(CSCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methylsulfanyl]propanoic acid?
The InChIKey is WASZGDNEQPENSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c11-9-3-1-8(2-4-9)7-14-6-5-10(12)13/h1-4H,5-7,11H2,(H,12,13).
What are the key properties of 3-[(4-aminophenyl)methylsulfanyl]propanoic acid?
3-[(4-aminophenyl)methylsulfanyl]propanoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 82178312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).