3-ethylsulfinyl-2-methylaniline

C9H13NOS — CID 81191050

IUPAC3-ethylsulfinyl-2-methylaniline
SMILESCCS(=O)c1cccc(N)c1C
InChIInChI=1S/C9H13NOS/c1-3-12(11)9-6-4-5-8(10)7(9)2/h4-6H,3,10H2,1-2H3
InChIKeyFUYSOULTCUUJDJ-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.70
Rot. Bonds2

About 3-ethylsulfinyl-2-methylaniline

3-ethylsulfinyl-2-methylaniline (PubChem CID 81191050) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-ethylsulfinyl-2-methylaniline.

Molecular Properties

Compound Name3-ethylsulfinyl-2-methylaniline
PubChem CID81191050
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name3-ethylsulfinyl-2-methylaniline
SMILESCCS(=O)c1cccc(N)c1C
InChIInChI=1S/C9H13NOS/c1-3-12(11)9-6-4-5-8(10)7(9)2/h4-6H,3,10H2,1-2H3
InChIKeyFUYSOULTCUUJDJ-UHFFFAOYSA-N
XLogP1.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.70
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

3-(4-methoxybutylsulfinyl)-2-methylaniline
CID 104651008
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
2-(3-amino-2-methylphenyl)sulfinyl-N-ethyl-N-methylacetamide
CID 81190292
3-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81190456
3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline
CID 106735746
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
2-(3-amino-2-methylphenyl)sulfinyl-N-tert-butylacetamide
CID 81190716
3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline
CID 106931524
2-[(3-amino-2-methylphenyl)sulfinylmethyl]benzamide
CID 81191234
2-(3-amino-2-methylphenyl)sulfinyl-1-pyrrolidin-1-ylethanone
CID 81191386
2-(3-amino-2-methylphenyl)sulfinyl-N-(4-bromophenyl)acetamide
CID 81191944

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-2-methylaniline?
The IUPAC name of 3-ethylsulfinyl-2-methylaniline (CID 81191050) is 3-ethylsulfinyl-2-methylaniline.
What is the SMILES notation for 3-ethylsulfinyl-2-methylaniline?
The canonical SMILES for 3-ethylsulfinyl-2-methylaniline is CCS(=O)c1cccc(N)c1C.
What is the InChIKey of 3-ethylsulfinyl-2-methylaniline?
The InChIKey is FUYSOULTCUUJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-3-12(11)9-6-4-5-8(10)7(9)2/h4-6H,3,10H2,1-2H3.
What are the key properties of 3-ethylsulfinyl-2-methylaniline?
3-ethylsulfinyl-2-methylaniline has a molecular weight of 183.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-2-methylaniline is sourced from PubChem (CID 81191050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).