4-(tert-butylsulfinylmethyl)aniline

C11H17NOS — CID 61303830

IUPAC4-(tert-butylsulfinylmethyl)aniline
SMILESCC(C)(C)S(=O)Cc1ccc(N)cc1
InChIInChI=1S/C11H17NOS/c1-11(2,3)14(13)8-9-4-6-10(12)7-5-9/h4-7H,8,12H2,1-3H3
InChIKeyHPUZLXOUQZDHND-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.32
Rot. Bonds2

About 4-(tert-butylsulfinylmethyl)aniline

4-(tert-butylsulfinylmethyl)aniline (PubChem CID 61303830) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-(tert-butylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-(tert-butylsulfinylmethyl)aniline
PubChem CID61303830
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name4-(tert-butylsulfinylmethyl)aniline
SMILESCC(C)(C)S(=O)Cc1ccc(N)cc1
InChIInChI=1S/C11H17NOS/c1-11(2,3)14(13)8-9-4-6-10(12)7-5-9/h4-7H,8,12H2,1-3H3
InChIKeyHPUZLXOUQZDHND-UHFFFAOYSA-N
XLogP2.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198160
1-[[(S)-tert-butylsulfinyl]methyl]-4-[[(R)-tert-butylsulfinyl]methyl]benzene
CID 139198161
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
3-bromo-5-(tert-butylsulfinylmethyl)aniline
CID 103351396
4-(propan-2-ylsulfinylmethyl)aniline
CID 61289451
4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664
4-[3-(4-aminophenyl)-2,2-dimethylpropyl]aniline
CID 154634123
4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline
CID 54001373
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
2-(tert-butylsulfinylmethyl)-4-chloroaniline
CID 79582481
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
4-[(4-iodophenyl)methylsulfinyl]aniline
CID 65478340

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylmethyl)aniline?
The IUPAC name of 4-(tert-butylsulfinylmethyl)aniline (CID 61303830) is 4-(tert-butylsulfinylmethyl)aniline.
What is the SMILES notation for 4-(tert-butylsulfinylmethyl)aniline?
The canonical SMILES for 4-(tert-butylsulfinylmethyl)aniline is CC(C)(C)S(=O)Cc1ccc(N)cc1.
What is the InChIKey of 4-(tert-butylsulfinylmethyl)aniline?
The InChIKey is HPUZLXOUQZDHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-11(2,3)14(13)8-9-4-6-10(12)7-5-9/h4-7H,8,12H2,1-3H3.
What are the key properties of 4-(tert-butylsulfinylmethyl)aniline?
4-(tert-butylsulfinylmethyl)aniline has a molecular weight of 211.33 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylmethyl)aniline is sourced from PubChem (CID 61303830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).