4-methyl-3-nonylsulfinylaniline

C16H27NOS — CID 81191018

IUPAC4-methyl-3-nonylsulfinylaniline
SMILESCCCCCCCCCS(=O)c1cc(N)ccc1C
InChIInChI=1S/C16H27NOS/c1-3-4-5-6-7-8-9-12-19(18)16-13-15(17)11-10-14(16)2/h10-11,13H,3-9,12,17H2,1-2H3
InChIKeyJQBGLEBFEIDOLD-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.44
Rot. Bonds9

About 4-methyl-3-nonylsulfinylaniline

4-methyl-3-nonylsulfinylaniline (PubChem CID 81191018) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 4-methyl-3-nonylsulfinylaniline.

Molecular Properties

Compound Name4-methyl-3-nonylsulfinylaniline
PubChem CID81191018
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name4-methyl-3-nonylsulfinylaniline
SMILESCCCCCCCCCS(=O)c1cc(N)ccc1C
InChIInChI=1S/C16H27NOS/c1-3-4-5-6-7-8-9-12-19(18)16-13-15(17)11-10-14(16)2/h10-11,13H,3-9,12,17H2,1-2H3
InChIKeyJQBGLEBFEIDOLD-UHFFFAOYSA-N
XLogP4.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nonylsulfinylaniline?
The IUPAC name of 4-methyl-3-nonylsulfinylaniline (CID 81191018) is 4-methyl-3-nonylsulfinylaniline.
What is the SMILES notation for 4-methyl-3-nonylsulfinylaniline?
The canonical SMILES for 4-methyl-3-nonylsulfinylaniline is CCCCCCCCCS(=O)c1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-nonylsulfinylaniline?
The InChIKey is JQBGLEBFEIDOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-3-4-5-6-7-8-9-12-19(18)16-13-15(17)11-10-14(16)2/h10-11,13H,3-9,12,17H2,1-2H3.
What are the key properties of 4-methyl-3-nonylsulfinylaniline?
4-methyl-3-nonylsulfinylaniline has a molecular weight of 281.46 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nonylsulfinylaniline is sourced from PubChem (CID 81191018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).