3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline

C15H15NO2S — CID 81180890

IUPAC3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CC2Cc3ccccc3O2)c1
InChIInChI=1S/C15H15NO2S/c16-12-5-3-6-14(9-12)19(17)10-13-8-11-4-1-2-7-15(11)18-13/h1-7,9,13H,8,10,16H2
InChIKeyDCZGSDFFYGDKIE-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.38
Rot. Bonds3

About 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline

3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline (PubChem CID 81180890) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
PubChem CID81180890
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
SMILESNc1cccc(S(=O)CC2Cc3ccccc3O2)c1
InChIInChI=1S/C15H15NO2S/c16-12-5-3-6-14(9-12)19(17)10-13-8-11-4-1-2-7-15(11)18-13/h1-7,9,13H,8,10,16H2
InChIKeyDCZGSDFFYGDKIE-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.38
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-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81181359
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline
CID 81181663
3-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]aniline
CID 66365541
3-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-N-ethylbenzene-1,3-diamine
CID 66363208
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine
CID 81186387
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfonyl)-3-fluoroaniline
CID 81184831
2,3-dihydro-1-benzofuran-2-ylmethyl 3,5-diaminobenzoate
CID 66365761
2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81191811
3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 82841024
2-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,4-diamine
CID 62232831
4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3,5-dimethylaniline
CID 66348760
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline (CID 81180890) is 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline is Nc1cccc(S(=O)CC2Cc3ccccc3O2)c1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline?
The InChIKey is DCZGSDFFYGDKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c16-12-5-3-6-14(9-12)19(17)10-13-8-11-4-1-2-7-15(11)18-13/h1-7,9,13H,8,10,16H2.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline?
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline has a molecular weight of 273.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 81180890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).