6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine

C14H12BrNO2S — CID 43345231

IUPAC6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1Sc1ccccc1Br)OCCO2
InChIInChI=1S/C14H12BrNO2S/c15-9-3-1-2-4-13(9)19-14-8-12-11(7-10(14)16)17-5-6-18-12/h1-4,7-8H,5-6,16H2
InChIKeyJTHHLUUKQVHFBF-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.95
Rot. Bonds2

About 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine

6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43345231) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43345231
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1Sc1ccccc1Br)OCCO2
InChIInChI=1S/C14H12BrNO2S/c15-9-3-1-2-4-13(9)19-14-8-12-11(7-10(14)16)17-5-6-18-12/h1-4,7-8H,5-6,16H2
InChIKeyJTHHLUUKQVHFBF-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43345231) is 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is Nc1cc2c(cc1Sc1ccccc1Br)OCCO2.
What is the InChIKey of 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is JTHHLUUKQVHFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-9-3-1-2-4-13(9)19-14-8-12-11(7-10(14)16)17-5-6-18-12/h1-4,7-8H,5-6,16H2.
What are the key properties of 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 338.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)sulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43345231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).