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

C16H17NO3S — CID 115478280

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline
SMILESCCOc1cc(Sc2ccc3c(c2)OCCO3)ccc1N
InChIInChI=1S/C16H17NO3S/c1-2-18-15-9-11(3-5-13(15)17)21-12-4-6-14-16(10-12)20-8-7-19-14/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyBZBDVIMDFNLEMC-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.59
Rot. Bonds4

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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline (PubChem CID 115478280) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline
PubChem CID115478280
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline
SMILESCCOc1cc(Sc2ccc3c(c2)OCCO3)ccc1N
InChIInChI=1S/C16H17NO3S/c1-2-18-15-9-11(3-5-13(15)17)21-12-4-6-14-16(10-12)20-8-7-19-14/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyBZBDVIMDFNLEMC-UHFFFAOYSA-N
XLogP3.59
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.59
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

2-ethoxy-4-(3-methoxyphenyl)sulfanylaniline
CID 63675963
4-cyclopentylsulfanyl-2-ethoxyaniline
CID 63677184
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
2-ethoxy-4-(2-methylphenyl)sulfanylaniline
CID 63677616
2-ethoxy-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylaniline
CID 65039120
2-ethoxy-4-propan-2-ylsulfanylaniline
CID 63678030
4-(2,4-difluorophenyl)sulfanyl-2-ethoxyaniline
CID 63675968
4-(2,5-dimethylphenyl)sulfanyl-2-ethoxyaniline
CID 63676554
2-ethoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921549
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
2-ethoxy-4-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 63677183

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline (CID 115478280) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline is CCOc1cc(Sc2ccc3c(c2)OCCO3)ccc1N.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline?
The InChIKey is BZBDVIMDFNLEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-18-15-9-11(3-5-13(15)17)21-12-4-6-14-16(10-12)20-8-7-19-14/h3-6,9-10H,2,7-8,17H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline has a molecular weight of 303.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline is sourced from PubChem (CID 115478280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).