4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

C16H16BrNOS — CID 79533799

IUPAC4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cc(Br)ccc1N)O2
InChIInChI=1S/C16H16BrNOS/c1-10-2-5-15-11(6-10)7-13(19-15)9-20-16-8-12(17)3-4-14(16)18/h2-6,8,13H,7,9,18H2,1H3
InChIKeyCXRORTDBMYKPKU-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.44
Rot. Bonds3

About 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline

4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (PubChem CID 79533799) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
PubChem CID79533799
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc2c(c1)CC(CSc1cc(Br)ccc1N)O2
InChIInChI=1S/C16H16BrNOS/c1-10-2-5-15-11(6-10)7-13(19-15)9-20-16-8-12(17)3-4-14(16)18/h2-6,8,13H,7,9,18H2,1H3
InChIKeyCXRORTDBMYKPKU-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.44
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-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
CID 79142409
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360414
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66361379
6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridin-3-amine
CID 66361759
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]phenol
CID 66361038
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
CID 66362723
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-3-methylaniline
CID 66362969

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline (CID 79533799) is 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is Cc1ccc2c(c1)CC(CSc1cc(Br)ccc1N)O2.
What is the InChIKey of 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
The InChIKey is CXRORTDBMYKPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-10-2-5-15-11(6-10)7-13(19-15)9-20-16-8-12(17)3-4-14(16)18/h2-6,8,13H,7,9,18H2,1H3.
What are the key properties of 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline?
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline has a molecular weight of 350.28 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79533799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).