4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline

C16H17NO3S — CID 115478755

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
SMILESNc1ccc(CCS(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO3S/c17-13-3-1-12(2-4-13)7-10-21(18)14-5-6-15-16(11-14)20-9-8-19-15/h1-6,11H,7-10,17H2
InChIKeyDEZXYVAZILGMCH-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline

4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline (PubChem CID 115478755) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
PubChem CID115478755
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
SMILESNc1ccc(CCS(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H17NO3S/c17-13-3-1-12(2-4-13)7-10-21(18)14-5-6-15-16(11-14)20-9-8-19-15/h1-6,11H,7-10,17H2
InChIKeyDEZXYVAZILGMCH-UHFFFAOYSA-N
XLogP2.39
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
CID 115478815
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinylmethyl)benzonitrile
CID 79491780
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline
CID 81185747
N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline (CID 115478755) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline is Nc1ccc(CCS(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline?
The InChIKey is DEZXYVAZILGMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c17-13-3-1-12(2-4-13)7-10-21(18)14-5-6-15-16(11-14)20-9-8-19-15/h1-6,11H,7-10,17H2.
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline has a molecular weight of 303.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline is sourced from PubChem (CID 115478755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).