2-methyl-6-octylsulfinylaniline

C15H25NOS — CID 81187755

IUPAC2-methyl-6-octylsulfinylaniline
SMILESCCCCCCCCS(=O)c1cccc(C)c1N
InChIInChI=1S/C15H25NOS/c1-3-4-5-6-7-8-12-18(17)14-11-9-10-13(2)15(14)16/h9-11H,3-8,12,16H2,1-2H3
InChIKeyYVAKHBLEABWRSC-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.05
Rot. Bonds8

About 2-methyl-6-octylsulfinylaniline

2-methyl-6-octylsulfinylaniline (PubChem CID 81187755) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-methyl-6-octylsulfinylaniline.

Molecular Properties

Compound Name2-methyl-6-octylsulfinylaniline
PubChem CID81187755
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name2-methyl-6-octylsulfinylaniline
SMILESCCCCCCCCS(=O)c1cccc(C)c1N
InChIInChI=1S/C15H25NOS/c1-3-4-5-6-7-8-12-18(17)14-11-9-10-13(2)15(14)16/h9-11H,3-8,12,16H2,1-2H3
InChIKeyYVAKHBLEABWRSC-UHFFFAOYSA-N
XLogP4.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.05
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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Related Compounds

2-(4-methoxybutylsulfinyl)-6-methylaniline
CID 104651016
2-(2-ethylsulfonylethylsulfinyl)-6-methylaniline
CID 81187751
4-methyl-3-nonylsulfinylaniline
CID 81191018
4-methyl-2-octylsulfinylaniline
CID 81184058
octadecylsulfinylbenzene
CID 10937741
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
2-[2-(2-methoxyphenoxy)ethylsulfinyl]-6-methylaniline
CID 81186674
2-[2-(4-bromophenoxy)ethylsulfinyl]-6-methylaniline
CID 81187182
5-bromo-2-hexylsulfinylaniline
CID 81185932
5-chloro-2-heptylsulfinylaniline
CID 81175948
2-[(4-chlorophenyl)methylsulfinyl]-6-methylaniline
CID 81186937
4-fluoro-2-nonylsulfinylaniline
CID 81182991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-octylsulfinylaniline?
The IUPAC name of 2-methyl-6-octylsulfinylaniline (CID 81187755) is 2-methyl-6-octylsulfinylaniline.
What is the SMILES notation for 2-methyl-6-octylsulfinylaniline?
The canonical SMILES for 2-methyl-6-octylsulfinylaniline is CCCCCCCCS(=O)c1cccc(C)c1N.
What is the InChIKey of 2-methyl-6-octylsulfinylaniline?
The InChIKey is YVAKHBLEABWRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-3-4-5-6-7-8-12-18(17)14-11-9-10-13(2)15(14)16/h9-11H,3-8,12,16H2,1-2H3.
What are the key properties of 2-methyl-6-octylsulfinylaniline?
2-methyl-6-octylsulfinylaniline has a molecular weight of 267.44 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-octylsulfinylaniline is sourced from PubChem (CID 81187755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).