5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

C13H10F2O3S — CID 43416948

IUPAC5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C13H10F2O3S/c1-7-10(13(16)17)4-8(18-7)6-19-9-2-3-11(14)12(15)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyXFDWYULWFDDMJY-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.86
Rot. Bonds4

About 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid

5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (PubChem CID 43416948) has the molecular formula C13H10F2O3S and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
PubChem CID43416948
Molecular FormulaC13H10F2O3S
Molecular Weight284.28 g/mol
Exact Mass284.03
IUPAC Name5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CSc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C13H10F2O3S/c1-7-10(13(16)17)4-8(18-7)6-19-9-2-3-11(14)12(15)5-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyXFDWYULWFDDMJY-UHFFFAOYSA-N
XLogP3.86
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416943
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
5-[(4-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416939
5-[(4-amino-3-fluorophenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 79141754
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
5-[[(3,4-difluorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244439
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
2-methyl-5-[(5-methylfuran-2-yl)methylsulfanylmethyl]furan-3-carboxylic acid
CID 135253629
5-[(4-hydroxyphenyl)sulfanylmethyl]-2-methylfuran-3-carbohydrazide
CID 63581074
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 79511165
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid (CID 43416948) is 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CSc2ccc(F)c(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is XFDWYULWFDDMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O3S/c1-7-10(13(16)17)4-8(18-7)6-19-9-2-3-11(14)12(15)5-9/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid?
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 43416948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).