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

C15H13Br2NO2S — CID 79524687

IUPAC4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13Br2NO2S/c16-10-1-2-12(18)15(6-10)21-8-9-5-13-14(7-11(9)17)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2
InChIKeyHHHOXGNFYMVVPE-UHFFFAOYSA-N
MW431.15 g/mol
LogP4.86
Rot. Bonds3

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

4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline (PubChem CID 79524687) has the molecular formula C15H13Br2NO2S and a molecular weight of 431.15 g/mol. Its IUPAC name is 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
PubChem CID79524687
Molecular FormulaC15H13Br2NO2S
Molecular Weight431.15 g/mol
Exact Mass428.90
IUPAC Name4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H13Br2NO2S/c16-10-1-2-12(18)15(6-10)21-8-9-5-13-14(7-11(9)17)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2
InChIKeyHHHOXGNFYMVVPE-UHFFFAOYSA-N
XLogP4.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 54.86
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-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4-fluoroaniline
CID 79128335
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 43299353
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
CID 79130806
4-bromo-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 79533025
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768656
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 7434461
4-bromo-2-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79533944
4-bromo-2-[(1-methyltriazol-4-yl)methylsulfanyl]aniline
CID 107043527
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline (CID 79524687) is 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
The InChIKey is HHHOXGNFYMVVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2S/c16-10-1-2-12(18)15(6-10)21-8-9-5-13-14(7-11(9)17)20-4-3-19-13/h1-2,5-7H,3-4,8,18H2.
What are the key properties of 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline?
4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline has a molecular weight of 431.15 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79524687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).