4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline

C18H23NOS — CID 43366413

IUPAC4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
SMILESCC(C)(C)c1ccc(SCCOc2ccc(N)cc2)cc1
InChIInChI=1S/C18H23NOS/c1-18(2,3)14-4-10-17(11-5-14)21-13-12-20-16-8-6-15(19)7-9-16/h4-11H,12-13,19H2,1-3H3
InChIKeyAQFJVLMFAUFQEB-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.74
Rot. Bonds5

About 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline

4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline (PubChem CID 43366413) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
PubChem CID43366413
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
SMILESCC(C)(C)c1ccc(SCCOc2ccc(N)cc2)cc1
InChIInChI=1S/C18H23NOS/c1-18(2,3)14-4-10-17(11-5-14)21-13-12-20-16-8-6-15(19)7-9-16/h4-11H,12-13,19H2,1-3H3
InChIKeyAQFJVLMFAUFQEB-UHFFFAOYSA-N
XLogP4.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 43519822
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene
CID 79403226
1-tert-butyl-4-(3-deuteriopropoxy)benzene
CID 177106772
2-[2-(4-tert-butylphenyl)sulfanylethoxy]ethanol
CID 61076775
4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103033979

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline?
The IUPAC name of 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline (CID 43366413) is 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline is CC(C)(C)c1ccc(SCCOc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline?
The InChIKey is AQFJVLMFAUFQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-18(2,3)14-4-10-17(11-5-14)21-13-12-20-16-8-6-15(19)7-9-16/h4-11H,12-13,19H2,1-3H3.
What are the key properties of 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline?
4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline has a molecular weight of 301.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline is sourced from PubChem (CID 43366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).