2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid

C10H10FNO2S — CID 90865776

IUPAC2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)/N=C/c1ccc(F)cc1
InChIInChI=1S/C10H10FNO2S/c11-8-3-1-7(2-4-8)5-12-9(6-15)10(13)14/h1-5,9,15H,6H2,(H,13,14)/b12-5+
InChIKeyRUHMUPLERAHAMN-LFYBBSHMSA-N
MW227.26 g/mol
LogP1.63
Rot. Bonds4

About 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid

2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid (PubChem CID 90865776) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid
PubChem CID90865776
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)/N=C/c1ccc(F)cc1
InChIInChI=1S/C10H10FNO2S/c11-8-3-1-7(2-4-8)5-12-9(6-15)10(13)14/h1-5,9,15H,6H2,(H,13,14)/b12-5+
InChIKeyRUHMUPLERAHAMN-LFYBBSHMSA-N
XLogP1.63
TPSA49.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid (CID 90865776) is 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid is O=C(O)C(CS)/N=C/c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid?
The InChIKey is RUHMUPLERAHAMN-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H10FNO2S/c11-8-3-1-7(2-4-8)5-12-9(6-15)10(13)14/h1-5,9,15H,6H2,(H,13,14)/b12-5+.
What are the key properties of 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid?
2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 90865776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).