4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline

C15H17NOS2 — CID 81183097

IUPAC4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
SMILESCc1ccc(N)cc1S(=O)CCSc1ccccc1
InChIInChI=1S/C15H17NOS2/c1-12-7-8-13(16)11-15(12)19(17)10-9-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeySXLPFQWJZKYHHS-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.48
Rot. Bonds5

About 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline

4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline (PubChem CID 81183097) has the molecular formula C15H17NOS2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
PubChem CID81183097
Molecular FormulaC15H17NOS2
Molecular Weight291.44 g/mol
Exact Mass291.08
IUPAC Name4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline
SMILESCc1ccc(N)cc1S(=O)CCSc1ccccc1
InChIInChI=1S/C15H17NOS2/c1-12-7-8-13(16)11-15(12)19(17)10-9-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3
InChIKeySXLPFQWJZKYHHS-UHFFFAOYSA-N
XLogP3.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline?
The IUPAC name of 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline (CID 81183097) is 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline.
What is the SMILES notation for 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline?
The canonical SMILES for 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline is Cc1ccc(N)cc1S(=O)CCSc1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline?
The InChIKey is SXLPFQWJZKYHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS2/c1-12-7-8-13(16)11-15(12)19(17)10-9-18-14-5-3-2-4-6-14/h2-8,11H,9-10,16H2,1H3.
What are the key properties of 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline?
4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline has a molecular weight of 291.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylsulfanylethylsulfinyl)aniline is sourced from PubChem (CID 81183097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).