3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline

C13H21NO3S2 — CID 106735746

IUPAC3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline
SMILESCc1c(N)cccc1S(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H21NO3S2/c1-10-11(14)6-5-7-12(10)18(15)8-9-19(16,17)13(2,3)4/h5-7H,8-9,14H2,1-4H3
InChIKeyPGMVUFKRRQINSQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.90
Rot. Bonds4

About 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline

3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline (PubChem CID 106735746) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline
PubChem CID106735746
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Name3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline
SMILESCc1c(N)cccc1S(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C13H21NO3S2/c1-10-11(14)6-5-7-12(10)18(15)8-9-19(16,17)13(2,3)4/h5-7H,8-9,14H2,1-4H3
InChIKeyPGMVUFKRRQINSQ-UHFFFAOYSA-N
XLogP1.90
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfinyl-2-methylaniline
CID 81191050
3-(tert-butylsulfonylmethyl)-2-methylaniline
CID 43509140
3-(4-methoxybutylsulfinyl)-2-methylaniline
CID 104651008
2-(3-amino-2-methylphenyl)sulfinyl-N-tert-butylacetamide
CID 81190716
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline
CID 81187751
4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline
CID 106728965
2-(2-tert-butylsulfonylethylsulfonyl)aniline
CID 106728928
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
2-[(3-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81191234
3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline
CID 106931524

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline?
The IUPAC name of 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline (CID 106735746) is 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline.
What is the SMILES notation for 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline?
The canonical SMILES for 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline is Cc1c(N)cccc1S(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline?
The InChIKey is PGMVUFKRRQINSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-10-11(14)6-5-7-12(10)18(15)8-9-19(16,17)13(2,3)4/h5-7H,8-9,14H2,1-4H3.
What are the key properties of 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline?
3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline has a molecular weight of 303.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline is sourced from PubChem (CID 106735746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).