4-methyl-3-methylsulfinylaniline

C8H11NOS — CID 79006286

IUPAC4-methyl-3-methylsulfinylaniline
SMILESCc1ccc(N)cc1S(C)=O
InChIInChI=1S/C8H11NOS/c1-6-3-4-7(9)5-8(6)11(2)10/h3-5H,9H2,1-2H3
InChIKeyHHPTZWDMZMSXRH-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.31
Rot. Bonds1

About 4-methyl-3-methylsulfinylaniline

4-methyl-3-methylsulfinylaniline (PubChem CID 79006286) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 4-methyl-3-methylsulfinylaniline.

Molecular Properties

Compound Name4-methyl-3-methylsulfinylaniline
PubChem CID79006286
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name4-methyl-3-methylsulfinylaniline
SMILESCc1ccc(N)cc1S(C)=O
InChIInChI=1S/C8H11NOS/c1-6-3-4-7(9)5-8(6)11(2)10/h3-5H,9H2,1-2H3
InChIKeyHHPTZWDMZMSXRH-UHFFFAOYSA-N
XLogP1.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.31
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

4-chloro-1-methyl-2-methylsulfinylbenzene
CID 140984936
2-(5-amino-2-methylphenyl)sulfinylacetonitrile
CID 81190853
1-(5-amino-2-methylphenyl)sulfinylpropan-2-ol
CID 107889569
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
4-ethyl-1-methyl-2-methylsulfinylbenzene;hydrofluoride
CID 176665813
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-[(2,5-dimethylphenyl)methylsulfinyl]-4-methylaniline
CID 81190175
3-(3-ethoxypropylsulfinyl)-4-methylaniline
CID 81190858
4-methyl-3-(2-methylpentylsulfinyl)aniline
CID 81191193
3-ethyl-4-methylaniline;hydrochloride
CID 23499109
4-methyl-3-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106460020
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfinylaniline?
The IUPAC name of 4-methyl-3-methylsulfinylaniline (CID 79006286) is 4-methyl-3-methylsulfinylaniline.
What is the SMILES notation for 4-methyl-3-methylsulfinylaniline?
The canonical SMILES for 4-methyl-3-methylsulfinylaniline is Cc1ccc(N)cc1S(C)=O.
What is the InChIKey of 4-methyl-3-methylsulfinylaniline?
The InChIKey is HHPTZWDMZMSXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-6-3-4-7(9)5-8(6)11(2)10/h3-5H,9H2,1-2H3.
What are the key properties of 4-methyl-3-methylsulfinylaniline?
4-methyl-3-methylsulfinylaniline has a molecular weight of 169.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfinylaniline is sourced from PubChem (CID 79006286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).