N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline

C18H22ClNS — CID 63516291

IUPACN-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
SMILESCC(C)(C)c1ccc(SCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNS/c1-18(2,3)14-4-10-17(11-5-14)21-13-12-20-16-8-6-15(19)7-9-16/h4-11,20H,12-13H2,1-3H3
InChIKeyDHEDWIKWTBXYSJ-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.84
Rot. Bonds5

About N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline

N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline (PubChem CID 63516291) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
PubChem CID63516291
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
SMILESCC(C)(C)c1ccc(SCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22ClNS/c1-18(2,3)14-4-10-17(11-5-14)21-13-12-20-16-8-6-15(19)7-9-16/h4-11,20H,12-13H2,1-3H3
InChIKeyDHEDWIKWTBXYSJ-UHFFFAOYSA-N
XLogP5.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 63517735
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
4-chloro-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515810
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
4-tert-butyl-N-(4-chlorophenyl)aniline
CID 15533800
4-chloro-N-[2-(5-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62581395
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194583
N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one
CID 5299877
4-chloro-N-[2-(2,5-difluorophenyl)sulfanylethyl]aniline
CID 63517770

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline (CID 63516291) is N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline is CC(C)(C)c1ccc(SCCNc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline?
The InChIKey is DHEDWIKWTBXYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-18(2,3)14-4-10-17(11-5-14)21-13-12-20-16-8-6-15(19)7-9-16/h4-11,20H,12-13H2,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline?
N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline has a molecular weight of 319.90 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline is sourced from PubChem (CID 63516291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).