2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid

C12H10FNO3S — CID 61317622

IUPAC2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1cc(F)ccc1SCc1occc1C(=O)O
InChIInChI=1S/C12H10FNO3S/c13-7-1-2-11(9(14)5-7)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16)
InChIKeyWJZCSYAKZAUCTH-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.99
Rot. Bonds4

About 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid

2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 61317622) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID61317622
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1cc(F)ccc1SCc1occc1C(=O)O
InChIInChI=1S/C12H10FNO3S/c13-7-1-2-11(9(14)5-7)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16)
InChIKeyWJZCSYAKZAUCTH-UHFFFAOYSA-N
XLogP2.99
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid (CID 61317622) is 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid is Nc1cc(F)ccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is WJZCSYAKZAUCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c13-7-1-2-11(9(14)5-7)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16).
What are the key properties of 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 61317622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).