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

C18H23NS — CID 63515630

IUPACN-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
SMILESCC(C)(C)c1ccc(SCCNc2ccccc2)cc1
InChIInChI=1S/C18H23NS/c1-18(2,3)15-9-11-17(12-10-15)20-14-13-19-16-7-5-4-6-8-16/h4-12,19H,13-14H2,1-3H3
InChIKeyCXWDSLHVGIIVJS-UHFFFAOYSA-N
MW285.46 g/mol
LogP5.19
Rot. Bonds5

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

N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline (PubChem CID 63515630) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
PubChem CID63515630
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
SMILESCC(C)(C)c1ccc(SCCNc2ccccc2)cc1
InChIInChI=1S/C18H23NS/c1-18(2,3)15-9-11-17(12-10-15)20-14-13-19-16-7-5-4-6-8-16/h4-12,19H,13-14H2,1-3H3
InChIKeyCXWDSLHVGIIVJS-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.19
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

N-[2-(4-tert-butylphenyl)sulfanylethyl]-4-chloroaniline
CID 63516291
N-[2-(4-bromophenyl)sulfanylethyl]aniline
CID 55092644
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926
N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
CID 79213159
4-N,4-N-diethyl-1-N-(2-phenylsulfanylethyl)benzene-1,4-diamine
CID 79227267
N-(4-tert-butylphenyl)sulfanylaniline
CID 145226245
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline (CID 63515630) is N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline is CC(C)(C)c1ccc(SCCNc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
The InChIKey is CXWDSLHVGIIVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-18(2,3)15-9-11-17(12-10-15)20-14-13-19-16-7-5-4-6-8-16/h4-12,19H,13-14H2,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline?
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline has a molecular weight of 285.46 g/mol, XLogP of 5.19, 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]aniline is sourced from PubChem (CID 63515630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).