5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid

C13H10Cl2O3S — CID 22685286

IUPAC5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(Sc1cc(Cl)ccc1Cl)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10Cl2O3S/c1-7(10-4-5-11(18-10)13(16)17)19-12-6-8(14)2-3-9(12)15/h2-7H,1H3,(H,16,17)
InChIKeyWUXWUHVGVOQXTE-UHFFFAOYSA-N
MW317.19 g/mol
LogP5.14
Rot. Bonds4

About 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid

5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid (PubChem CID 22685286) has the molecular formula C13H10Cl2O3S and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
PubChem CID22685286
Molecular FormulaC13H10Cl2O3S
Molecular Weight317.19 g/mol
Exact Mass315.97
IUPAC Name5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid
SMILESCC(Sc1cc(Cl)ccc1Cl)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H10Cl2O3S/c1-7(10-4-5-11(18-10)13(16)17)19-12-6-8(14)2-3-9(12)15/h2-7H,1H3,(H,16,17)
InChIKeyWUXWUHVGVOQXTE-UHFFFAOYSA-N
XLogP5.14
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.19
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(3-chloro-4-fluorophenyl)sulfanylethyl]furan-2-carboxylic acid
CID 78979671
5-[1-(2,4-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 21387563
5-[1-(4-propan-2-ylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 20989988
5-[1-(5-amino-2-methylphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79141045
5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
5-[1-(4-amino-2-methoxyphenyl)sulfanylethyl]furan-2-carboxylic acid
CID 79829982
5-[1-(4-chloro-2-methylphenoxy)ethyl]furan-2-carboxylic acid
CID 79084151
5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
CID 79083738
2-(2,5-dichlorophenyl)sulfanylpentan-3-one
CID 60975325
1-(4-chlorophenyl)-2-(2,5-dichlorophenyl)sulfanylpropan-1-one
CID 43414073
5-[1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103257201
5-[(4-chloro-2-fluorophenyl)-hydroxymethyl]furan-2-carboxylic acid
CID 106946463

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid (CID 22685286) is 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid is CC(Sc1cc(Cl)ccc1Cl)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid?
The InChIKey is WUXWUHVGVOQXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3S/c1-7(10-4-5-11(18-10)13(16)17)19-12-6-8(14)2-3-9(12)15/h2-7H,1H3,(H,16,17).
What are the key properties of 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid?
5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid has a molecular weight of 317.19 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dichlorophenyl)sulfanylethyl]furan-2-carboxylic acid is sourced from PubChem (CID 22685286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).