4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline

C15H14BrNO2S — CID 43299353

IUPAC4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C15H14BrNO2S/c16-13-8-15-14(18-5-6-19-15)7-10(13)9-20-12-3-1-11(17)2-4-12/h1-4,7-8H,5-6,9,17H2
InChIKeyYNAOOHWVXMEMCX-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.09
Rot. Bonds3

About 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline

4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline (PubChem CID 43299353) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
PubChem CID43299353
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C15H14BrNO2S/c16-13-8-15-14(18-5-6-19-15)7-10(13)9-20-12-3-1-11(17)2-4-12/h1-4,7-8H,5-6,9,17H2
InChIKeyYNAOOHWVXMEMCX-UHFFFAOYSA-N
XLogP4.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
The IUPAC name of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline (CID 43299353) is 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline is Nc1ccc(SCc2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
The InChIKey is YNAOOHWVXMEMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c16-13-8-15-14(18-5-6-19-15)7-10(13)9-20-12-3-1-11(17)2-4-12/h1-4,7-8H,5-6,9,17H2.
What are the key properties of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline has a molecular weight of 352.25 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43299353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).