3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline

C10H15NO2S2 — CID 115551296

IUPAC3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
SMILESCc1cccc(N)c1SCCS(C)(=O)=O
InChIInChI=1S/C10H15NO2S2/c1-8-4-3-5-9(11)10(8)14-6-7-15(2,12)13/h3-5H,6-7,11H2,1-2H3
InChIKeyDKJJAXCEIXONIV-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.71
Rot. Bonds4

About 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline

3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline (PubChem CID 115551296) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline.

Molecular Properties

Compound Name3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
PubChem CID115551296
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
SMILESCc1cccc(N)c1SCCS(C)(=O)=O
InChIInChI=1S/C10H15NO2S2/c1-8-4-3-5-9(11)10(8)14-6-7-15(2,12)13/h3-5H,6-7,11H2,1-2H3
InChIKeyDKJJAXCEIXONIV-UHFFFAOYSA-N
XLogP1.71
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
2-butylsulfanyl-3-methylaniline
CID 115551262
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883
2-[2-(2,6-dimethylphenyl)sulfanylethylsulfanyl]-1,3-dimethylbenzene
CID 54047328
[2-ethylsulfanyl-6-(2-methylsulfonylethylsulfanyl)phenyl]methanamine
CID 113385985
4-(2-methylsulfonylethylsulfanyl)pyridin-3-amine
CID 60917186
3-(2-amino-6-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 115551305
1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
CID 63835823
N-methyl-6-(2-methylsulfonylethylsulfanyl)pyridin-2-amine
CID 80883727
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-(2-methylsulfonylethylsulfanyl)naphthalen-1-ol
CID 112596009
[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905801

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline?
The IUPAC name of 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline (CID 115551296) is 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline.
What is the SMILES notation for 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline?
The canonical SMILES for 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline is Cc1cccc(N)c1SCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline?
The InChIKey is DKJJAXCEIXONIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-8-4-3-5-9(11)10(8)14-6-7-15(2,12)13/h3-5H,6-7,11H2,1-2H3.
What are the key properties of 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline?
3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline has a molecular weight of 245.37 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline is sourced from PubChem (CID 115551296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).