2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline

C15H15NO2S — CID 115478283

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
SMILESCc1ccc(Sc2ccc3c(c2)OCCO3)c(N)c1
InChIInChI=1S/C15H15NO2S/c1-10-2-5-15(12(16)8-10)19-11-3-4-13-14(9-11)18-7-6-17-13/h2-5,8-9H,6-7,16H2,1H3
InChIKeyPBFQXODUUPBQHS-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.50
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline (PubChem CID 115478283) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
PubChem CID115478283
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
SMILESCc1ccc(Sc2ccc3c(c2)OCCO3)c(N)c1
InChIInChI=1S/C15H15NO2S/c1-10-2-5-15(12(16)8-10)19-11-3-4-13-14(9-11)18-7-6-17-13/h2-5,8-9H,6-7,16H2,1H3
InChIKeyPBFQXODUUPBQHS-UHFFFAOYSA-N
XLogP3.50
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.50
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylaniline
CID 82766369
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
CID 43349635

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline (CID 115478283) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline is Cc1ccc(Sc2ccc3c(c2)OCCO3)c(N)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline?
The InChIKey is PBFQXODUUPBQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-10-2-5-15(12(16)8-10)19-11-3-4-13-14(9-11)18-7-6-17-13/h2-5,8-9H,6-7,16H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline has a molecular weight of 273.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline is sourced from PubChem (CID 115478283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).