3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline

C17H19NO2S — CID 61288016

IUPAC3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline
SMILESNc1cccc(OCCS(=O)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H19NO2S/c18-15-5-2-6-16(12-15)20-9-10-21(19)17-8-7-13-3-1-4-14(13)11-17/h2,5-8,11-12H,1,3-4,9-10,18H2
InChIKeyDRAVJLUKADIWQC-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.94
Rot. Bonds5

About 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline

3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline (PubChem CID 61288016) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline
PubChem CID61288016
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline
SMILESNc1cccc(OCCS(=O)c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H19NO2S/c18-15-5-2-6-16(12-15)20-9-10-21(19)17-8-7-13-3-1-4-14(13)11-17/h2,5-8,11-12H,1,3-4,9-10,18H2
InChIKeyDRAVJLUKADIWQC-UHFFFAOYSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylphenyl)sulfinylethoxy]aniline
CID 61303191
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
3-[2-(4-nitrophenyl)sulfinylethoxy]aniline
CID 61289040
3-(2-ethylsulfinylethoxy)aniline
CID 61303448
4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
CID 61287818
3-(2,3-dihydro-1H-inden-5-ylsulfinyl)-1-phenylpropan-1-one
CID 116694915
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
CID 63793177
4-[2-(3,4-dimethylphenyl)sulfinylethoxy]aniline
CID 61302605
[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
CID 43530717
2-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
CID 115558623

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline?
The IUPAC name of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline (CID 61288016) is 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline?
The canonical SMILES for 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline is Nc1cccc(OCCS(=O)c2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline?
The InChIKey is DRAVJLUKADIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c18-15-5-2-6-16(12-15)20-9-10-21(19)17-8-7-13-3-1-4-14(13)11-17/h2,5-8,11-12H,1,3-4,9-10,18H2.
What are the key properties of 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline?
3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline has a molecular weight of 301.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1H-inden-5-ylsulfinyl)ethoxy]aniline is sourced from PubChem (CID 61288016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).