3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid

C12H10ClNO3S — CID 61318634

IUPAC3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESNc1cccc(Cl)c1SCc1ccoc1C(=O)O
InChIInChI=1S/C12H10ClNO3S/c13-8-2-1-3-9(14)11(8)18-6-7-4-5-17-10(7)12(15)16/h1-5H,6,14H2,(H,15,16)
InChIKeyZQZGXQGZDQCRMW-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.51
Rot. Bonds4

About 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid

3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 61318634) has the molecular formula C12H10ClNO3S and a molecular weight of 283.74 g/mol. Its IUPAC name is 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID61318634
Molecular FormulaC12H10ClNO3S
Molecular Weight283.74 g/mol
Exact Mass283.01
IUPAC Name3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESNc1cccc(Cl)c1SCc1ccoc1C(=O)O
InChIInChI=1S/C12H10ClNO3S/c13-8-2-1-3-9(14)11(8)18-6-7-4-5-17-10(7)12(15)16/h1-5H,6,14H2,(H,15,16)
InChIKeyZQZGXQGZDQCRMW-UHFFFAOYSA-N
XLogP3.51
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.51
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 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 61318634) is 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid is Nc1cccc(Cl)c1SCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is ZQZGXQGZDQCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3S/c13-8-2-1-3-9(14)11(8)18-6-7-4-5-17-10(7)12(15)16/h1-5H,6,14H2,(H,15,16).
What are the key properties of 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 283.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 61318634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).