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

C12H10FNO3S — CID 61317418

IUPAC2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1ccc(SCc2occc2C(=O)O)c(F)c1
InChIInChI=1S/C12H10FNO3S/c13-9-5-7(14)1-2-11(9)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16)
InChIKeyQBQLZASVBOEGCT-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.99
Rot. Bonds4

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

2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 61317418) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID61317418
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESNc1ccc(SCc2occc2C(=O)O)c(F)c1
InChIInChI=1S/C12H10FNO3S/c13-9-5-7(14)1-2-11(9)18-6-10-8(12(15)16)3-4-17-10/h1-5H,6,14H2,(H,15,16)
InChIKeyQBQLZASVBOEGCT-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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Related Compounds

3-Fluoro-4-(furan-2-ylmethylsulfanyl)aniline
CID 28979196
Methyl 5-[(4-amino-2-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 43303410
Methyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
CID 43303475
Methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43303482
Ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
CID 43303656
Methyl 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 43303959
Methyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
CID 43304024
Ethyl 2-[(2-amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
CID 43304205
3-[(2-Amino-4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61317414
2-[(2-Amino-4-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 61317622
2-[2-(4-Amino-2-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317624
2-[[2-Amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 61320479

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid (CID 61317418) is 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid is Nc1ccc(SCc2occc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is QBQLZASVBOEGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c13-9-5-7(14)1-2-11(9)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-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid?
2-[(4-amino-2-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-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 61317418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).