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

C15H15NO3S — CID 115478329

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(Sc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H15NO3S/c1-17-10-2-4-12(16)15(8-10)20-11-3-5-13-14(9-11)19-7-6-18-13/h2-5,8-9H,6-7,16H2,1H3
InChIKeyUNWCQQWVRHDCCN-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.20
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline (PubChem CID 115478329) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
PubChem CID115478329
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(Sc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H15NO3S/c1-17-10-2-4-12(16)15(8-10)20-11-3-5-13-14(9-11)19-7-6-18-13/h2-5,8-9H,6-7,16H2,1H3
InChIKeyUNWCQQWVRHDCCN-UHFFFAOYSA-N
XLogP3.20
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline
CID 115479704
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline
CID 115478280
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methylaniline
CID 115479688
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzamide
CID 115478319
7,18,26,37-tetramethoxy-11,14,30,33-tetraoxa-2,4,21,23-tetrazapentacyclo[32.4.0.05,10.015,20.024,29]octatriaconta-1(34),2,3,5(10),6,8,15(20),16,18,21,22,24(29),25,27,35,37-hexadecaene
CID 163567046

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline (CID 115478329) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline is COc1ccc(N)c(Sc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline?
The InChIKey is UNWCQQWVRHDCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-17-10-2-4-12(16)15(8-10)20-11-3-5-13-14(9-11)19-7-6-18-13/h2-5,8-9H,6-7,16H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline has a molecular weight of 289.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline is sourced from PubChem (CID 115478329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).