3-(2-ethylhexylsulfinyl)-2-methylaniline

C15H25NOS — CID 81190456

IUPAC3-(2-ethylhexylsulfinyl)-2-methylaniline
SMILESCCCCC(CC)CS(=O)c1cccc(N)c1C
InChIInChI=1S/C15H25NOS/c1-4-6-8-13(5-2)11-18(17)15-10-7-9-14(16)12(15)3/h7,9-10,13H,4-6,8,11,16H2,1-3H3
InChIKeyUPPUQKAFARJMJI-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.90
Rot. Bonds7

About 3-(2-ethylhexylsulfinyl)-2-methylaniline

3-(2-ethylhexylsulfinyl)-2-methylaniline (PubChem CID 81190456) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-(2-ethylhexylsulfinyl)-2-methylaniline.

Molecular Properties

Compound Name3-(2-ethylhexylsulfinyl)-2-methylaniline
PubChem CID81190456
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-(2-ethylhexylsulfinyl)-2-methylaniline
SMILESCCCCC(CC)CS(=O)c1cccc(N)c1C
InChIInChI=1S/C15H25NOS/c1-4-6-8-13(5-2)11-18(17)15-10-7-9-14(16)12(15)3/h7,9-10,13H,4-6,8,11,16H2,1-3H3
InChIKeyUPPUQKAFARJMJI-UHFFFAOYSA-N
XLogP3.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.90
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-chloro-2-(2-ethylhexylsulfinyl)aniline
CID 81185827
4-bromo-2-(2-ethylhexylsulfinyl)aniline
CID 81207399
3-ethylsulfinyl-2-methylaniline
CID 81191050
4-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81182649
3-(2-ethylhexylsulfonyl)-2-methylaniline
CID 81191238
3-(4-methoxybutylsulfinyl)-2-methylaniline
CID 104651008
2-amino-N-(2-ethylhexyl)-6-methylbenzamide
CID 107819599
3-N,3-N-bis(2-ethylhexyl)benzene-1,2,3-triamine
CID 174302535
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
2-(3-amino-2-methylphenyl)sulfinyl-N-ethyl-N-methylacetamide
CID 81190292
3-amino-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 55050396
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylsulfinyl)-2-methylaniline?
The IUPAC name of 3-(2-ethylhexylsulfinyl)-2-methylaniline (CID 81190456) is 3-(2-ethylhexylsulfinyl)-2-methylaniline.
What is the SMILES notation for 3-(2-ethylhexylsulfinyl)-2-methylaniline?
The canonical SMILES for 3-(2-ethylhexylsulfinyl)-2-methylaniline is CCCCC(CC)CS(=O)c1cccc(N)c1C.
What is the InChIKey of 3-(2-ethylhexylsulfinyl)-2-methylaniline?
The InChIKey is UPPUQKAFARJMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-4-6-8-13(5-2)11-18(17)15-10-7-9-14(16)12(15)3/h7,9-10,13H,4-6,8,11,16H2,1-3H3.
What are the key properties of 3-(2-ethylhexylsulfinyl)-2-methylaniline?
3-(2-ethylhexylsulfinyl)-2-methylaniline has a molecular weight of 267.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylsulfinyl)-2-methylaniline is sourced from PubChem (CID 81190456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).