2-(methylsulfinylmethyl)aniline

C8H11NOS — CID 13350293

IUPAC2-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1ccccc1N
InChIInChI=1S/C8H11NOS/c1-11(10)6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3
InChIKeyLAXXKLGNKWYFGA-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.15
Rot. Bonds2

About 2-(methylsulfinylmethyl)aniline

2-(methylsulfinylmethyl)aniline (PubChem CID 13350293) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 2-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound Name2-(methylsulfinylmethyl)aniline
PubChem CID13350293
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name2-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1ccccc1N
InChIInChI=1S/C8H11NOS/c1-11(10)6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3
InChIKeyLAXXKLGNKWYFGA-UHFFFAOYSA-N
XLogP1.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfinylmethyl)aniline?
The IUPAC name of 2-(methylsulfinylmethyl)aniline (CID 13350293) is 2-(methylsulfinylmethyl)aniline.
What is the SMILES notation for 2-(methylsulfinylmethyl)aniline?
The canonical SMILES for 2-(methylsulfinylmethyl)aniline is CS(=O)Cc1ccccc1N.
What is the InChIKey of 2-(methylsulfinylmethyl)aniline?
The InChIKey is LAXXKLGNKWYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-11(10)6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3.
What are the key properties of 2-(methylsulfinylmethyl)aniline?
2-(methylsulfinylmethyl)aniline has a molecular weight of 169.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 13350293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).