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

C14H13Cl2NOS — CID 81192754

IUPAC4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-9-6-11(17)3-5-14(9)19(18)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3
InChIKeyBIQMGUJKXNZPKX-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.19
Rot. Bonds3

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

4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline (PubChem CID 81192754) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
PubChem CID81192754
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NOS/c1-9-6-11(17)3-5-14(9)19(18)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3
InChIKeyBIQMGUJKXNZPKX-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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Related Compounds

4-benzylsulfinyl-3-methylaniline
CID 81191892
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184314
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
CID 81201855
3-methyl-4-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81192620
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356
4-(2-fluoroethylsulfinyl)-3-methylaniline
CID 81192968
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81182298
4-[(5-fluoro-2-methylphenyl)methylsulfinyl]-3-methylaniline
CID 105376337
4-[(5-bromo-2-pyridinyl)methylsulfinyl]-3-methylaniline
CID 104814024

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline (CID 81192754) is 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline is Cc1cc(N)ccc1S(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline?
The InChIKey is BIQMGUJKXNZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c1-9-6-11(17)3-5-14(9)19(18)8-10-2-4-12(15)13(16)7-10/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline?
4-[(3,4-dichlorophenyl)methylsulfinyl]-3-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 4-[(3,4-dichlorophenyl)methylsulfinyl]-3-methylaniline is sourced from PubChem (CID 81192754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).