3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline

C15H14BrNOS — CID 82841024

IUPAC3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2Cc3ccccc3O2)c(Br)c1
InChIInChI=1S/C15H14BrNOS/c16-13-8-11(17)5-6-15(13)19-9-12-7-10-3-1-2-4-14(10)18-12/h1-6,8,12H,7,9,17H2
InChIKeyZYQVWXQMSWWFJL-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.13
Rot. Bonds3

About 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline

3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline (PubChem CID 82841024) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
PubChem CID82841024
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC Name3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2Cc3ccccc3O2)c(Br)c1
InChIInChI=1S/C15H14BrNOS/c16-13-8-11(17)5-6-15(13)19-9-12-7-10-3-1-2-4-14(10)18-12/h1-6,8,12H,7,9,17H2
InChIKeyZYQVWXQMSWWFJL-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 79149379
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
CID 66362969
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 66364362
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenol
CID 66361038
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline
CID 81184831
1-[4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)phenyl]ethanol
CID 66365412
2-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,4-diamine
CID 62232831
3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
CID 82841559
3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
CID 82840688
3-bromo-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820462

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline (CID 82841024) is 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2Cc3ccccc3O2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
The InChIKey is ZYQVWXQMSWWFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c16-13-8-11(17)5-6-15(13)19-9-12-7-10-3-1-2-4-14(10)18-12/h1-6,8,12H,7,9,17H2.
What are the key properties of 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline?
3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline has a molecular weight of 336.25 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 82841024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).