N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline

C12H19NOS — CID 97236643

IUPACN-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline
SMILESC[S@@](=O)c1ccc(NCC(C)(C)C)cc1
InChIInChI=1S/C12H19NOS/c1-12(2,3)9-13-10-5-7-11(8-6-10)15(4)14/h5-8,13H,9H2,1-4H3/t15-/m1/s1
InChIKeyAJHVYRAUOFBTKZ-OAHLLOKOSA-N
MW225.36 g/mol
LogP2.88
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline

N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline (PubChem CID 97236643) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline
PubChem CID97236643
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameN-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline
SMILESC[S@@](=O)c1ccc(NCC(C)(C)C)cc1
InChIInChI=1S/C12H19NOS/c1-12(2,3)9-13-10-5-7-11(8-6-10)15(4)14/h5-8,13H,9H2,1-4H3/t15-/m1/s1
InChIKeyAJHVYRAUOFBTKZ-OAHLLOKOSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline (CID 97236643) is N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline is C[S@@](=O)c1ccc(NCC(C)(C)C)cc1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline?
The InChIKey is AJHVYRAUOFBTKZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2,3)9-13-10-5-7-11(8-6-10)15(4)14/h5-8,13H,9H2,1-4H3/t15-/m1/s1.
What are the key properties of N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline?
N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline has a molecular weight of 225.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[(R)-methylsulfinyl]aniline is sourced from PubChem (CID 97236643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).