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

C13H21NOS — CID 81191193

IUPAC4-methyl-3-(2-methylpentylsulfinyl)aniline
SMILESCCCC(C)CS(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H21NOS/c1-4-5-10(2)9-16(15)13-8-12(14)7-6-11(13)3/h6-8,10H,4-5,9,14H2,1-3H3
InChIKeyDMHMMKDVYGHIKC-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.12
Rot. Bonds5

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

4-methyl-3-(2-methylpentylsulfinyl)aniline (PubChem CID 81191193) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpentylsulfinyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2-methylpentylsulfinyl)aniline
PubChem CID81191193
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-methyl-3-(2-methylpentylsulfinyl)aniline
SMILESCCCC(C)CS(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H21NOS/c1-4-5-10(2)9-16(15)13-8-12(14)7-6-11(13)3/h6-8,10H,4-5,9,14H2,1-3H3
InChIKeyDMHMMKDVYGHIKC-UHFFFAOYSA-N
XLogP3.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.12
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 4-methyl-3-(2-methylpentylsulfinyl)aniline?
The IUPAC name of 4-methyl-3-(2-methylpentylsulfinyl)aniline (CID 81191193) is 4-methyl-3-(2-methylpentylsulfinyl)aniline.
What is the SMILES notation for 4-methyl-3-(2-methylpentylsulfinyl)aniline?
The canonical SMILES for 4-methyl-3-(2-methylpentylsulfinyl)aniline is CCCC(C)CS(=O)c1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylpentylsulfinyl)aniline?
The InChIKey is DMHMMKDVYGHIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-5-10(2)9-16(15)13-8-12(14)7-6-11(13)3/h6-8,10H,4-5,9,14H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methylpentylsulfinyl)aniline?
4-methyl-3-(2-methylpentylsulfinyl)aniline has a molecular weight of 239.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpentylsulfinyl)aniline is sourced from PubChem (CID 81191193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).