3-methyl-4-(4-methylpentylsulfinyl)aniline

C13H21NOS — CID 83162539

IUPAC3-methyl-4-(4-methylpentylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)CCCC(C)C
InChIInChI=1S/C13H21NOS/c1-10(2)5-4-8-16(15)13-7-6-12(14)9-11(13)3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyNONKZTXUWSTCRK-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.12
Rot. Bonds5

About 3-methyl-4-(4-methylpentylsulfinyl)aniline

3-methyl-4-(4-methylpentylsulfinyl)aniline (PubChem CID 83162539) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpentylsulfinyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(4-methylpentylsulfinyl)aniline
PubChem CID83162539
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-methyl-4-(4-methylpentylsulfinyl)aniline
SMILESCc1cc(N)ccc1S(=O)CCCC(C)C
InChIInChI=1S/C13H21NOS/c1-10(2)5-4-8-16(15)13-7-6-12(14)9-11(13)3/h6-7,9-10H,4-5,8,14H2,1-3H3
InChIKeyNONKZTXUWSTCRK-UHFFFAOYSA-N
XLogP3.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.12
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-4-(4-methylpentylsulfinyl)aniline
CID 83162926
4-(2-fluoroethylsulfinyl)-3-methylaniline
CID 81192968
2-(4-methylpentylsulfinyl)aniline
CID 83161086
3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011
3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
CID 81191890
4-benzylsulfinyl-3-methylaniline
CID 81191892
3,5-difluoro-4-(4-methylpentylsulfinyl)aniline
CID 83161624
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-methyl-4-(4-methylpentylsulfanyl)aniline
CID 83158770
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81192620
3-(2,4-dimethylphenyl)sulfinyl-N-propan-2-ylpropan-1-amine
CID 64658901

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylpentylsulfinyl)aniline?
The IUPAC name of 3-methyl-4-(4-methylpentylsulfinyl)aniline (CID 83162539) is 3-methyl-4-(4-methylpentylsulfinyl)aniline.
What is the SMILES notation for 3-methyl-4-(4-methylpentylsulfinyl)aniline?
The canonical SMILES for 3-methyl-4-(4-methylpentylsulfinyl)aniline is Cc1cc(N)ccc1S(=O)CCCC(C)C.
What is the InChIKey of 3-methyl-4-(4-methylpentylsulfinyl)aniline?
The InChIKey is NONKZTXUWSTCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10(2)5-4-8-16(15)13-7-6-12(14)9-11(13)3/h6-7,9-10H,4-5,8,14H2,1-3H3.
What are the key properties of 3-methyl-4-(4-methylpentylsulfinyl)aniline?
3-methyl-4-(4-methylpentylsulfinyl)aniline has a molecular weight of 239.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpentylsulfinyl)aniline is sourced from PubChem (CID 83162539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).