(E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid

C9H10FN3O2S — CID 139448975

IUPAC(E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Sc1cccc(F)c1)=C(\N)C(=O)O
InChIInChI=1S/C9H10FN3O2S/c10-5-2-1-3-6(4-5)16-8(13-12)7(11)9(14)15/h1-4,13H,11-12H2,(H,14,15)/b8-7+
InChIKeyYACPJLNLAKPIPR-BQYQJAHWSA-N
MW243.26 g/mol
LogP0.59
Rot. Bonds4

About (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid

(E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid (PubChem CID 139448975) has the molecular formula C9H10FN3O2S and a molecular weight of 243.26 g/mol. Its IUPAC name is (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid
PubChem CID139448975
Molecular FormulaC9H10FN3O2S
Molecular Weight243.26 g/mol
Exact Mass243.05
IUPAC Name(E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid
SMILESNN/C(Sc1cccc(F)c1)=C(\N)C(=O)O
InChIInChI=1S/C9H10FN3O2S/c10-5-2-1-3-6(4-5)16-8(13-12)7(11)9(14)15/h1-4,13H,11-12H2,(H,14,15)/b8-7+
InChIKeyYACPJLNLAKPIPR-BQYQJAHWSA-N
XLogP0.59
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid (CID 139448975) is (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid is NN/C(Sc1cccc(F)c1)=C(\N)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid?
The InChIKey is YACPJLNLAKPIPR-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H10FN3O2S/c10-5-2-1-3-6(4-5)16-8(13-12)7(11)9(14)15/h1-4,13H,11-12H2,(H,14,15)/b8-7+.
What are the key properties of (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid?
(E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(3-fluorophenyl)sulfanyl-3-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 139448975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).