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

C14H12BrNO2S — CID 115478273

IUPAC3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C14H12BrNO2S/c15-11-7-9(16)1-4-14(11)19-10-2-3-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2
InChIKeyKSEZOYNIIVRWDI-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.95
Rot. Bonds2

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

3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (PubChem CID 115478273) has the molecular formula C14H12BrNO2S and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
PubChem CID115478273
Molecular FormulaC14H12BrNO2S
Molecular Weight338.23 g/mol
Exact Mass336.98
IUPAC Name3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C14H12BrNO2S/c15-11-7-9(16)1-4-14(11)19-10-2-3-12-13(8-10)18-6-5-17-12/h1-4,7-8H,5-6,16H2
InChIKeyKSEZOYNIIVRWDI-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

(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
3-bromo-4-(4-bromophenyl)sulfanylaniline
CID 63537051
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline (CID 115478273) is 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is Nc1ccc(Sc2ccc3c(c2)OCCO3)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
The InChIKey is KSEZOYNIIVRWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S/c15-11-7-9(16)1-4-14(11)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 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline?
3-bromo-4-(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 3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline is sourced from PubChem (CID 115478273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).