2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid

C17H14O5S — CID 3905144

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid
SMILESO=C(Cc1ccc2c(c1)OCCO2)Sc1ccccc1C(=O)O
InChIInChI=1S/C17H14O5S/c18-16(23-15-4-2-1-3-12(15)17(19)20)10-11-5-6-13-14(9-11)22-8-7-21-13/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyZSGVATMATIZLGX-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.02
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid (PubChem CID 3905144) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid
PubChem CID3905144
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid
SMILESO=C(Cc1ccc2c(c1)OCCO2)Sc1ccccc1C(=O)O
InChIInChI=1S/C17H14O5S/c18-16(23-15-4-2-1-3-12(15)17(19)20)10-11-5-6-13-14(9-11)22-8-7-21-13/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyZSGVATMATIZLGX-UHFFFAOYSA-N
XLogP3.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic 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

2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylacetamide
CID 18190703
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
CID 171703682
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-naphthalen-1-ylacetamide
CID 4235872
2-[benzyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]acetic acid
CID 119196809
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 7443094

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid (CID 3905144) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid is O=C(Cc1ccc2c(c1)OCCO2)Sc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid?
The InChIKey is ZSGVATMATIZLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c18-16(23-15-4-2-1-3-12(15)17(19)20)10-11-5-6-13-14(9-11)22-8-7-21-13/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid has a molecular weight of 330.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]sulfanylbenzoic acid is sourced from PubChem (CID 3905144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).