4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline

C14H13Cl2NOS — CID 115477583

IUPAC4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline
SMILESNc1ccc(CCS(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H13Cl2NOS/c15-12-2-1-3-13(16)14(12)19(18)9-8-10-4-6-11(17)7-5-10/h1-7H,8-9,17H2
InChIKeyONJKXOZOOBDQJD-UHFFFAOYSA-N
MW314.24 g/mol
LogP3.93
Rot. Bonds4

About 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline

4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline (PubChem CID 115477583) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline
PubChem CID115477583
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline
SMILESNc1ccc(CCS(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H13Cl2NOS/c15-12-2-1-3-13(16)14(12)19(18)9-8-10-4-6-11(17)7-5-10/h1-7H,8-9,17H2
InChIKeyONJKXOZOOBDQJD-UHFFFAOYSA-N
XLogP3.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(4-phenylbutylsulfinyl)aniline
CID 114335078
3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
CID 113318169
3-chloro-2-propylsulfinylaniline
CID 81185466
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
3-(4-aminophenyl)-N-(2,6-dichlorophenyl)propanamide
CID 28713241
4-(2,6-dichlorophenyl)sulfinylbutanoic acid
CID 115477555
4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 61368681
5-(2,6-dichlorophenyl)sulfinyl-2,2-dimethylpentan-1-amine
CID 115477764
N-[2-(4-aminophenyl)ethyl]-2,6-dichlorobenzenesulfonamide
CID 63237501
4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
CID 61288023
3-(2-phenylethylsulfinyl)aniline
CID 81180374
5-(2,6-dichlorophenyl)sulfinylpentanoic acid
CID 115477563

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline?
The IUPAC name of 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline (CID 115477583) is 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline.
What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline?
The canonical SMILES for 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline is Nc1ccc(CCS(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline?
The InChIKey is ONJKXOZOOBDQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c15-12-2-1-3-13(16)14(12)19(18)9-8-10-4-6-11(17)7-5-10/h1-7H,8-9,17H2.
What are the key properties of 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline?
4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline has a molecular weight of 314.24 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline is sourced from PubChem (CID 115477583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).