2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline

C17H18ClNS — CID 63516616

IUPAC2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
SMILESClc1ccccc1NCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C17H18ClNS/c18-16-6-1-2-7-17(16)19-10-11-20-15-9-8-13-4-3-5-14(13)12-15/h1-2,6-9,12,19H,3-5,10-11H2
InChIKeyZHWCNOLMDWXFSW-UHFFFAOYSA-N
MW303.86 g/mol
LogP5.03
Rot. Bonds5

About 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline

2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline (PubChem CID 63516616) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
PubChem CID63516616
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC Name2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
SMILESClc1ccccc1NCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C17H18ClNS/c18-16-6-1-2-7-17(16)19-10-11-20-15-9-8-13-4-3-5-14(13)12-15/h1-2,6-9,12,19H,3-5,10-11H2
InChIKeyZHWCNOLMDWXFSW-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
The IUPAC name of 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline (CID 63516616) is 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
The canonical SMILES for 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline is Clc1ccccc1NCCSc1ccc2c(c1)CCC2.
What is the InChIKey of 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
The InChIKey is ZHWCNOLMDWXFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNS/c18-16-6-1-2-7-17(16)19-10-11-20-15-9-8-13-4-3-5-14(13)12-15/h1-2,6-9,12,19H,3-5,10-11H2.
What are the key properties of 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline has a molecular weight of 303.86 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 63516616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).