3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline

C13H11Cl2NOS — CID 113318169

IUPAC3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(CS(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C13H11Cl2NOS/c14-11-5-2-6-12(15)13(11)18(17)8-9-3-1-4-10(16)7-9/h1-7H,8,16H2
InChIKeyRJIKIUUEKBLWNM-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.88
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline

3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline (PubChem CID 113318169) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
PubChem CID113318169
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline
SMILESNc1cccc(CS(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C13H11Cl2NOS/c14-11-5-2-6-12(15)13(11)18(17)8-9-3-1-4-10(16)7-9/h1-7H,8,16H2
InChIKeyRJIKIUUEKBLWNM-UHFFFAOYSA-N
XLogP3.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.88
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

(3-aminophenyl)methanesulfinic acid
CID 19043009
3-[(2,6-dichlorophenyl)sulfinylmethyl]benzoic acid
CID 115279690
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
3-(methylsulfinylmethyl)aniline
CID 54593710
(3-aminophenyl)methanesulfinyl iodide
CID 130291794
3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 115477582
4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline
CID 115477583
1-(3-aminophenyl)-N-methylmethanesulfinamide
CID 145497836
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362
3-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 81184801
3-chloro-2-[(5-fluoro-3-pyridinyl)methylsulfinyl]aniline
CID 114084878
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline (CID 113318169) is 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline is Nc1cccc(CS(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline?
The InChIKey is RJIKIUUEKBLWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c14-11-5-2-6-12(15)13(11)18(17)8-9-3-1-4-10(16)7-9/h1-7H,8,16H2.
What are the key properties of 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline?
3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline has a molecular weight of 300.21 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 113318169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).