3-(tert-butylsulfonylmethyl)aniline

C11H17NO2S — CID 43444396

IUPAC3-(tert-butylsulfonylmethyl)aniline
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)15(13,14)8-9-5-4-6-10(12)7-9/h4-7H,8,12H2,1-3H3
InChIKeyLEZZEWMKTBVPGT-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.98
Rot. Bonds2

About 3-(tert-butylsulfonylmethyl)aniline

3-(tert-butylsulfonylmethyl)aniline (PubChem CID 43444396) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(tert-butylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-(tert-butylsulfonylmethyl)aniline
PubChem CID43444396
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-(tert-butylsulfonylmethyl)aniline
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C11H17NO2S/c1-11(2,3)15(13,14)8-9-5-4-6-10(12)7-9/h4-7H,8,12H2,1-3H3
InChIKeyLEZZEWMKTBVPGT-UHFFFAOYSA-N
XLogP1.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylmethyl)aniline?
The IUPAC name of 3-(tert-butylsulfonylmethyl)aniline (CID 43444396) is 3-(tert-butylsulfonylmethyl)aniline.
What is the SMILES notation for 3-(tert-butylsulfonylmethyl)aniline?
The canonical SMILES for 3-(tert-butylsulfonylmethyl)aniline is CC(C)(C)S(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 3-(tert-butylsulfonylmethyl)aniline?
The InChIKey is LEZZEWMKTBVPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-11(2,3)15(13,14)8-9-5-4-6-10(12)7-9/h4-7H,8,12H2,1-3H3.
What are the key properties of 3-(tert-butylsulfonylmethyl)aniline?
3-(tert-butylsulfonylmethyl)aniline has a molecular weight of 227.33 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylmethyl)aniline is sourced from PubChem (CID 43444396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).