4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline

C16H17NOS — CID 61287818

IUPAC4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H17NOS/c17-15-7-4-12(5-8-15)11-19(18)16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2
InChIKeyXOSQZRADWOVPRH-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.07
Rot. Bonds3

About 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline

4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline (PubChem CID 61287818) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
PubChem CID61287818
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H17NOS/c17-15-7-4-12(5-8-15)11-19(18)16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2
InChIKeyXOSQZRADWOVPRH-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline (CID 61287818) is 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline is Nc1ccc(CS(=O)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
The InChIKey is XOSQZRADWOVPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-15-7-4-12(5-8-15)11-19(18)16-9-6-13-2-1-3-14(13)10-16/h4-10H,1-3,11,17H2.
What are the key properties of 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline?
4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline has a molecular weight of 271.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-ylsulfinylmethyl)aniline is sourced from PubChem (CID 61287818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).