5-chloro-2-heptylsulfinylaniline

C13H20ClNOS — CID 81175948

IUPAC5-chloro-2-heptylsulfinylaniline
SMILESCCCCCCCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H20ClNOS/c1-2-3-4-5-6-9-17(16)13-8-7-11(14)10-12(13)15/h7-8,10H,2-6,9,15H2,1H3
InChIKeyPXHMMYYYIZEWGX-UHFFFAOYSA-N
MW273.83 g/mol
LogP4.00
Rot. Bonds7

About 5-chloro-2-heptylsulfinylaniline

5-chloro-2-heptylsulfinylaniline (PubChem CID 81175948) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 5-chloro-2-heptylsulfinylaniline.

Molecular Properties

Compound Name5-chloro-2-heptylsulfinylaniline
PubChem CID81175948
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name5-chloro-2-heptylsulfinylaniline
SMILESCCCCCCCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H20ClNOS/c1-2-3-4-5-6-9-17(16)13-8-7-11(14)10-12(13)15/h7-8,10H,2-6,9,15H2,1H3
InChIKeyPXHMMYYYIZEWGX-UHFFFAOYSA-N
XLogP4.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 54.00
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'}

Analyze 5-chloro-2-heptylsulfinylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-propylsulfinylaniline
CID 81175936
5-bromo-2-hexylsulfinylaniline
CID 81185932
2-hexylsulfinyl-5-(trifluoromethyl)aniline
CID 81175172
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
CID 81175330
4-chloro-2-propylsulfinylaniline
CID 81180931
4-methyl-2-octylsulfinylaniline
CID 81184058
3-(2-amino-4-chlorophenyl)sulfinyl-N-ethylpropanamide
CID 81175579
4-fluoro-2-nonylsulfinylaniline
CID 81182991
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-methoxy-4-nonylsulfinylaniline
CID 81206546

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-heptylsulfinylaniline?
The IUPAC name of 5-chloro-2-heptylsulfinylaniline (CID 81175948) is 5-chloro-2-heptylsulfinylaniline.
What is the SMILES notation for 5-chloro-2-heptylsulfinylaniline?
The canonical SMILES for 5-chloro-2-heptylsulfinylaniline is CCCCCCCS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-heptylsulfinylaniline?
The InChIKey is PXHMMYYYIZEWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-2-3-4-5-6-9-17(16)13-8-7-11(14)10-12(13)15/h7-8,10H,2-6,9,15H2,1H3.
What are the key properties of 5-chloro-2-heptylsulfinylaniline?
5-chloro-2-heptylsulfinylaniline has a molecular weight of 273.83 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-heptylsulfinylaniline is sourced from PubChem (CID 81175948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).