3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid

C15H13NO4S — CID 115936010

IUPAC3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO4S/c16-11-3-1-2-10(15(17)18)14(11)21-9-4-5-12-13(8-9)20-7-6-19-12/h1-5,8H,6-7,16H2,(H,17,18)
InChIKeyQMBXVUXEIMVGDY-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.89
Rot. Bonds3

About 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid

3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid (PubChem CID 115936010) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
PubChem CID115936010
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13NO4S/c16-11-3-1-2-10(15(17)18)14(11)21-9-4-5-12-13(8-9)20-7-6-19-12/h1-5,8H,6-7,16H2,(H,17,18)
InChIKeyQMBXVUXEIMVGDY-UHFFFAOYSA-N
XLogP2.89
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-naphthalen-2-ylsulfanylbenzoic acid
CID 115935940
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
CID 115478234
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
3-amino-2-naphthalen-2-ylsulfanylbenzamide
CID 115935939
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
CID 107555286
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43416927
3-amino-2-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106924122
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
The IUPAC name of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid (CID 115936010) is 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid is Nc1cccc(C(=O)O)c1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
The InChIKey is QMBXVUXEIMVGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c16-11-3-1-2-10(15(17)18)14(11)21-9-4-5-12-13(8-9)20-7-6-19-12/h1-5,8H,6-7,16H2,(H,17,18).
What are the key properties of 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid?
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid is sourced from PubChem (CID 115936010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).