4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline

C18H16ClNS — CID 63515810

IUPAC4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
SMILESClc1ccc(NCCSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H16ClNS/c19-16-6-8-17(9-7-16)20-11-12-21-18-10-5-14-3-1-2-4-15(14)13-18/h1-10,13,20H,11-12H2
InChIKeyYNUGIHFXKPXZAO-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.70
Rot. Bonds5

About 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline

4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline (PubChem CID 63515810) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
PubChem CID63515810
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
SMILESClc1ccc(NCCSc2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H16ClNS/c19-16-6-8-17(9-7-16)20-11-12-21-18-10-5-14-3-1-2-4-15(14)13-18/h1-10,13,20H,11-12H2
InChIKeyYNUGIHFXKPXZAO-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.70
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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Related Compounds

4-chloro-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 63517735
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
N-[2-(4-chlorophenyl)sulfanylethyl]-2-naphthalen-2-ylsulfanylacetamide
CID 7630379
N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
N-[2-(3-chlorophenyl)sulfanylethyl]-4-fluoroaniline
CID 63517607
2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515639
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
4-chloro-N-(2-pyridin-2-ylsulfanylethyl)aniline
CID 62577092
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
CID 63517770
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
The IUPAC name of 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline (CID 63515810) is 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
The canonical SMILES for 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline is Clc1ccc(NCCSc2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
The InChIKey is YNUGIHFXKPXZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c19-16-6-8-17(9-7-16)20-11-12-21-18-10-5-14-3-1-2-4-15(14)13-18/h1-10,13,20H,11-12H2.
What are the key properties of 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline has a molecular weight of 313.85 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline is sourced from PubChem (CID 63515810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).