3-methylsulfinylaniline

C7H9NOS — CID 819941

IUPAC3-methylsulfinylaniline
SMILESCS(=O)c1cccc(N)c1
InChIInChI=1S/C7H9NOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKeyTUAYUJJUGBNFHP-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.01
Rot. Bonds1

About 3-methylsulfinylaniline

3-methylsulfinylaniline (PubChem CID 819941) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 3-methylsulfinylaniline.

Molecular Properties

Compound Name3-methylsulfinylaniline
PubChem CID819941
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name3-methylsulfinylaniline
SMILESCS(=O)c1cccc(N)c1
InChIInChI=1S/C7H9NOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKeyTUAYUJJUGBNFHP-UHFFFAOYSA-N
XLogP1.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.01
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 3-methylsulfinylaniline?
The IUPAC name of 3-methylsulfinylaniline (CID 819941) is 3-methylsulfinylaniline.
What is the SMILES notation for 3-methylsulfinylaniline?
The canonical SMILES for 3-methylsulfinylaniline is CS(=O)c1cccc(N)c1.
What is the InChIKey of 3-methylsulfinylaniline?
The InChIKey is TUAYUJJUGBNFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3.
What are the key properties of 3-methylsulfinylaniline?
3-methylsulfinylaniline has a molecular weight of 155.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinylaniline is sourced from PubChem (CID 819941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).