2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline

C16H19NS — CID 620817

IUPAC2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline
SMILESCc1ccc(Sc2cc(C)c(C)cc2N)c(C)c1
InChIInChI=1S/C16H19NS/c1-10-5-6-15(13(4)7-10)18-16-9-12(3)11(2)8-14(16)17/h5-9H,17H2,1-4H3
InChIKeyWHFKDYSOMOXNIX-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.65
Rot. Bonds2

About 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline

2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline (PubChem CID 620817) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline
PubChem CID620817
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline
SMILESCc1ccc(Sc2cc(C)c(C)cc2N)c(C)c1
InChIInChI=1S/C16H19NS/c1-10-5-6-15(13(4)7-10)18-16-9-12(3)11(2)8-14(16)17/h5-9H,17H2,1-4H3
InChIKeyWHFKDYSOMOXNIX-UHFFFAOYSA-N
XLogP4.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.65
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 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline (CID 620817) is 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline is Cc1ccc(Sc2cc(C)c(C)cc2N)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline?
The InChIKey is WHFKDYSOMOXNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-10-5-6-15(13(4)7-10)18-16-9-12(3)11(2)8-14(16)17/h5-9H,17H2,1-4H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline?
2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline has a molecular weight of 257.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-4,5-dimethylaniline is sourced from PubChem (CID 620817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).