3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline

C14H13Cl2NOS — CID 81190387

IUPAC3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-9-13(17)3-2-4-14(9)19(18)8-10-5-6-11(15)12(16)7-10/h2-7H,8,17H2,1H3
InChIKeyJXEMJPKEPIDIRT-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.19
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline

3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline (PubChem CID 81190387) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
PubChem CID81190387
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-9-13(17)3-2-4-14(9)19(18)8-10-5-6-11(15)12(16)7-10/h2-7H,8,17H2,1H3
InChIKeyJXEMJPKEPIDIRT-UHFFFAOYSA-N
XLogP4.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline (CID 81190387) is 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline is Cc1c(N)cccc1S(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is JXEMJPKEPIDIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c1-9-13(17)3-2-4-14(9)19(18)8-10-5-6-11(15)12(16)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline?
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline has a molecular weight of 314.24 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81190387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).