4-chloro-2-propylsulfinylaniline

C9H12ClNOS — CID 81180931

IUPAC4-chloro-2-propylsulfinylaniline
SMILESCCCS(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C9H12ClNOS/c1-2-5-13(12)9-6-7(10)3-4-8(9)11/h3-4,6H,2,5,11H2,1H3
InChIKeyQBHNTXUYSBIRGX-UHFFFAOYSA-N
MW217.72 g/mol
LogP2.44
Rot. Bonds3

About 4-chloro-2-propylsulfinylaniline

4-chloro-2-propylsulfinylaniline (PubChem CID 81180931) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 4-chloro-2-propylsulfinylaniline.

Molecular Properties

Compound Name4-chloro-2-propylsulfinylaniline
PubChem CID81180931
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name4-chloro-2-propylsulfinylaniline
SMILESCCCS(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C9H12ClNOS/c1-2-5-13(12)9-6-7(10)3-4-8(9)11/h3-4,6H,2,5,11H2,1H3
InChIKeyQBHNTXUYSBIRGX-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-propylsulfinylaniline
CID 81175936
4-chloro-2-(2-methoxyethylsulfinyl)aniline
CID 81180933
4-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81181219
4-chloro-2-pentan-3-ylsulfinylaniline
CID 81181297
5-chloro-2-heptylsulfinylaniline
CID 81175948
2-(2-amino-5-chlorophenyl)sulfinyl-N-methylacetamide
CID 81180842
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
4-methyl-2-octylsulfinylaniline
CID 81184058
5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
CID 81175330
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
4-[(2-amino-5-chlorophenyl)sulfinylmethyl]benzamide
CID 81179968

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propylsulfinylaniline?
The IUPAC name of 4-chloro-2-propylsulfinylaniline (CID 81180931) is 4-chloro-2-propylsulfinylaniline.
What is the SMILES notation for 4-chloro-2-propylsulfinylaniline?
The canonical SMILES for 4-chloro-2-propylsulfinylaniline is CCCS(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-propylsulfinylaniline?
The InChIKey is QBHNTXUYSBIRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-2-5-13(12)9-6-7(10)3-4-8(9)11/h3-4,6H,2,5,11H2,1H3.
What are the key properties of 4-chloro-2-propylsulfinylaniline?
4-chloro-2-propylsulfinylaniline has a molecular weight of 217.72 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propylsulfinylaniline is sourced from PubChem (CID 81180931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).