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

C16H16BrNO2S — CID 79130806

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2cc3c(cc2Br)OCCO3)c1N
InChIInChI=1S/C16H16BrNO2S/c1-10-3-2-4-15(16(10)18)21-9-11-7-13-14(8-12(11)17)20-6-5-19-13/h2-4,7-8H,5-6,9,18H2,1H3
InChIKeyFCGSELWOQCXFOW-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.40
Rot. Bonds3

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

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline (PubChem CID 79130806) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
PubChem CID79130806
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline
SMILESCc1cccc(SCc2cc3c(cc2Br)OCCO3)c1N
InChIInChI=1S/C16H16BrNO2S/c1-10-3-2-4-15(16(10)18)21-9-11-7-13-14(8-12(11)17)20-6-5-19-13/h2-4,7-8H,5-6,9,18H2,1H3
InChIKeyFCGSELWOQCXFOW-UHFFFAOYSA-N
XLogP4.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]aniline
CID 79524687
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
5-bromo-6-[(2,5-dimethylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 7434461
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-4,5,6-trimethylpyrimidine
CID 42983878
2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79147096
2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146896
5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 825356
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
CID 106264276

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline (CID 79130806) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline is Cc1cccc(SCc2cc3c(cc2Br)OCCO3)c1N.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline?
The InChIKey is FCGSELWOQCXFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-10-3-2-4-15(16(10)18)21-9-11-7-13-14(8-12(11)17)20-6-5-19-13/h2-4,7-8H,5-6,9,18H2,1H3.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline has a molecular weight of 366.28 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 79130806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).