4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline

C13H21NO2S — CID 106460020

IUPAC4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
SMILESCc1ccc(N)cc1S(=O)CCOCC(C)C
InChIInChI=1S/C13H21NO2S/c1-10(2)9-16-6-7-17(15)13-8-12(14)5-4-11(13)3/h4-5,8,10H,6-7,9,14H2,1-3H3
InChIKeySXNPFJUUMXUGEP-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.36
Rot. Bonds6

About 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline

4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline (PubChem CID 106460020) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
PubChem CID106460020
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
SMILESCc1ccc(N)cc1S(=O)CCOCC(C)C
InChIInChI=1S/C13H21NO2S/c1-10(2)9-16-6-7-17(15)13-8-12(14)5-4-11(13)3/h4-5,8,10H,6-7,9,14H2,1-3H3
InChIKeySXNPFJUUMXUGEP-UHFFFAOYSA-N
XLogP2.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxypropylsulfinyl)-4-methylaniline
CID 81190858
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188
1-(5-amino-2-methylphenyl)sulfinylpropan-2-ol
CID 107889569
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
4-ethoxy-2-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106459972
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide
CID 81190771
4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
CID 81183097
4-methyl-3-(2-methylpentylsulfinyl)aniline
CID 81191193
2-chloro-4-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460069
4-chloro-3-(2-propoxyethylsulfinyl)aniline
CID 106460067
4-chloro-3-(2-propan-2-yloxyethylsulfinyl)aniline
CID 81207267

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
The IUPAC name of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline (CID 106460020) is 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
The canonical SMILES for 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline is Cc1ccc(N)cc1S(=O)CCOCC(C)C.
What is the InChIKey of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
The InChIKey is SXNPFJUUMXUGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(2)9-16-6-7-17(15)13-8-12(14)5-4-11(13)3/h4-5,8,10H,6-7,9,14H2,1-3H3.
What are the key properties of 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline?
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline has a molecular weight of 255.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 106460020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).