2-(4-methylpentylsulfinyl)aniline

C12H19NOS — CID 83161086

IUPAC2-(4-methylpentylsulfinyl)aniline
SMILESCC(C)CCCS(=O)c1ccccc1N
InChIInChI=1S/C12H19NOS/c1-10(2)6-5-9-15(14)12-8-4-3-7-11(12)13/h3-4,7-8,10H,5-6,9,13H2,1-2H3
InChIKeyPEYYJVVYOVLRQO-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.81
Rot. Bonds5

About 2-(4-methylpentylsulfinyl)aniline

2-(4-methylpentylsulfinyl)aniline (PubChem CID 83161086) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(4-methylpentylsulfinyl)aniline.

Molecular Properties

Compound Name2-(4-methylpentylsulfinyl)aniline
PubChem CID83161086
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(4-methylpentylsulfinyl)aniline
SMILESCC(C)CCCS(=O)c1ccccc1N
InChIInChI=1S/C12H19NOS/c1-10(2)6-5-9-15(14)12-8-4-3-7-11(12)13/h3-4,7-8,10H,5-6,9,13H2,1-2H3
InChIKeyPEYYJVVYOVLRQO-UHFFFAOYSA-N
XLogP2.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.81
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-(4-methylpentylsulfinyl)aniline?
The IUPAC name of 2-(4-methylpentylsulfinyl)aniline (CID 83161086) is 2-(4-methylpentylsulfinyl)aniline.
What is the SMILES notation for 2-(4-methylpentylsulfinyl)aniline?
The canonical SMILES for 2-(4-methylpentylsulfinyl)aniline is CC(C)CCCS(=O)c1ccccc1N.
What is the InChIKey of 2-(4-methylpentylsulfinyl)aniline?
The InChIKey is PEYYJVVYOVLRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(2)6-5-9-15(14)12-8-4-3-7-11(12)13/h3-4,7-8,10H,5-6,9,13H2,1-2H3.
What are the key properties of 2-(4-methylpentylsulfinyl)aniline?
2-(4-methylpentylsulfinyl)aniline has a molecular weight of 225.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentylsulfinyl)aniline is sourced from PubChem (CID 83161086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).