7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C15H13Cl2NO2S — CID 43260276

IUPAC7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CSc1cc(Cl)ccc1Cl)OCCO2
InChIInChI=1S/C15H13Cl2NO2S/c16-10-1-2-11(17)15(6-10)21-8-9-5-13-14(7-12(9)18)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2
InChIKeyJQWSYPBGJCLMMJ-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.64
Rot. Bonds3

About 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43260276) has the molecular formula C15H13Cl2NO2S and a molecular weight of 342.25 g/mol. Its IUPAC name is 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43260276
Molecular FormulaC15H13Cl2NO2S
Molecular Weight342.25 g/mol
Exact Mass341.00
IUPAC Name7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CSc1cc(Cl)ccc1Cl)OCCO2
InChIInChI=1S/C15H13Cl2NO2S/c16-10-1-2-11(17)15(6-10)21-8-9-5-13-14(7-12(9)18)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2
InChIKeyJQWSYPBGJCLMMJ-UHFFFAOYSA-N
XLogP4.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine 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

7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248
7-[(2,5-difluorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43518985
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 36569963
7-[(2-bromo-4-chlorophenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43259997
7-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65124921
[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118876
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 28979199
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
3-bromo-2-[(2,5-dichlorophenyl)sulfanylmethyl]aniline
CID 43349828

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43260276) is 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Nc1cc2c(cc1CSc1cc(Cl)ccc1Cl)OCCO2.
What is the InChIKey of 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is JQWSYPBGJCLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2S/c16-10-1-2-11(17)15(6-10)21-8-9-5-13-14(7-12(9)18)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2.
What are the key properties of 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 342.25 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dichlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43260276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).