5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline

C14H12BrNO2S — CID 115478265

IUPAC5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1cc(Br)ccc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12BrNO2S/c15-9-1-4-14(11(16)7-9)19-10-2-3-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2
InChIKeyABORQJLGLCUHRO-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.95
Rot. Bonds2

About 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline

5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (PubChem CID 115478265) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
PubChem CID115478265
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1cc(Br)ccc1Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12BrNO2S/c15-9-1-4-14(11(16)7-9)19-10-2-3-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2
InChIKeyABORQJLGLCUHRO-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'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530
4-bromo-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)benzonitrile
CID 114905048
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (CID 115478265) is 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is Nc1cc(Br)ccc1Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The InChIKey is ABORQJLGLCUHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-9-1-4-14(11(16)7-9)19-10-2-3-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2.
What are the key properties of 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline 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 5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is sourced from PubChem (CID 115478265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).