2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid

C14H12O5S — CID 43416927

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12O5S/c15-14(16)10-3-4-17-13(10)8-20-9-1-2-11-12(7-9)19-6-5-18-11/h1-4,7H,5-6,8H2,(H,15,16)
InChIKeyJCTWXPZVGXSOOZ-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.04
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 43416927) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID43416927
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12O5S/c15-14(16)10-3-4-17-13(10)8-20-9-1-2-11-12(7-9)19-6-5-18-11/h1-4,7H,5-6,8H2,(H,15,16)
InChIKeyJCTWXPZVGXSOOZ-UHFFFAOYSA-N
XLogP3.04
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 115479221
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 58954439
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664426
4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylsulfanyl)butanoyl chloride
CID 100988044
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
2-(oxetan-3-ylsulfanylmethyl)furan-3-carboxylic acid
CID 79325687
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115936010

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid (CID 43416927) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid is O=C(O)c1ccoc1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is JCTWXPZVGXSOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c15-14(16)10-3-4-17-13(10)8-20-9-1-2-11-12(7-9)19-6-5-18-11/h1-4,7H,5-6,8H2,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 43416927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).