5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline

C9H12ClNO3S2 — CID 81175460

IUPAC5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
SMILESCS(=O)(=O)CCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C9H12ClNO3S2/c1-16(13,14)5-4-15(12)9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,11H2,1H3
InChIKeyJDHMLKYHTKTEGP-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.07
Rot. Bonds4

About 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline

5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline (PubChem CID 81175460) has the molecular formula C9H12ClNO3S2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
PubChem CID81175460
Molecular FormulaC9H12ClNO3S2
Molecular Weight281.79 g/mol
Exact Mass280.99
IUPAC Name5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
SMILESCS(=O)(=O)CCS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C9H12ClNO3S2/c1-16(13,14)5-4-15(12)9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,11H2,1H3
InChIKeyJDHMLKYHTKTEGP-UHFFFAOYSA-N
XLogP1.07
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 81175936
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CID 81175948
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81184724
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
2-chloro-4-(2-methylsulfonylethylsulfinyl)aniline
CID 81202021
4-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81181219
3-(2-amino-4-chlorophenyl)sulfinyl-N-ethylpropanamide
CID 81175579
5-chloro-2-[2-(3-methylbutoxy)ethylsulfinyl]aniline
CID 81175813
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
CID 81175816
2-(2-amino-4-chlorophenyl)sulfinylacetamide
CID 81176063

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline?
The IUPAC name of 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline (CID 81175460) is 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline.
What is the SMILES notation for 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline?
The canonical SMILES for 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline is CS(=O)(=O)CCS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline?
The InChIKey is JDHMLKYHTKTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S2/c1-16(13,14)5-4-15(12)9-3-2-7(10)6-8(9)11/h2-3,6H,4-5,11H2,1H3.
What are the key properties of 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline?
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline has a molecular weight of 281.79 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline is sourced from PubChem (CID 81175460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).