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

C18H23NOS — CID 62495255

IUPAC2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline
SMILESCC(C)(C)c1ccc(S(=O)CCc2ccccc2N)cc1
InChIInChI=1S/C18H23NOS/c1-18(2,3)15-8-10-16(11-9-15)21(20)13-12-14-6-4-5-7-17(14)19/h4-11H,12-13,19H2,1-3H3
InChIKeyGPHSRAAXYDQHFD-UHFFFAOYSA-N
MW301.45 g/mol
LogP3.92
Rot. Bonds4

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

2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline (PubChem CID 62495255) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline
PubChem CID62495255
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline
SMILESCC(C)(C)c1ccc(S(=O)CCc2ccccc2N)cc1
InChIInChI=1S/C18H23NOS/c1-18(2,3)15-8-10-16(11-9-15)21(20)13-12-14-6-4-5-7-17(14)19/h4-11H,12-13,19H2,1-3H3
InChIKeyGPHSRAAXYDQHFD-UHFFFAOYSA-N
XLogP3.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 55079347
2-[2-(3-bromophenyl)sulfinylethyl]aniline
CID 55119913
2-[2-(2-bromophenyl)sulfinylethyl]aniline
CID 55079394
2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline
CID 63659056
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
CID 102104954
2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237875
N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64653845
6-(4-tert-butylphenyl)sulfinylhexan-2-one
CID 64638683
3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline
CID 61289408
ethane;2-ethylaniline
CID 90841248
2-ethylaniline;propane
CID 143529464
5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262891

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline?
The IUPAC name of 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline (CID 62495255) is 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline is CC(C)(C)c1ccc(S(=O)CCc2ccccc2N)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline?
The InChIKey is GPHSRAAXYDQHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-18(2,3)15-8-10-16(11-9-15)21(20)13-12-14-6-4-5-7-17(14)19/h4-11H,12-13,19H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline?
2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline has a molecular weight of 301.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline is sourced from PubChem (CID 62495255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).