2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline

C16H19NS — CID 55079206

IUPAC2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline
SMILESCc1ccc(SCCc2ccccc2N)cc1C
InChIInChI=1S/C16H19NS/c1-12-7-8-15(11-13(12)2)18-10-9-14-5-3-4-6-16(14)17/h3-8,11H,9-10,17H2,1-2H3
InChIKeyRCLRQELKKPHYBQ-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.22
Rot. Bonds4

About 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline

2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline (PubChem CID 55079206) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline
PubChem CID55079206
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline
SMILESCc1ccc(SCCc2ccccc2N)cc1C
InChIInChI=1S/C16H19NS/c1-12-7-8-15(11-13(12)2)18-10-9-14-5-3-4-6-16(14)17/h3-8,11H,9-10,17H2,1-2H3
InChIKeyRCLRQELKKPHYBQ-UHFFFAOYSA-N
XLogP4.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.22
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

2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62497445
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline
CID 62497268
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684704
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
2-[2-(3,4-dimethylphenyl)sulfonylethyl]aniline
CID 62495421
2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62497444
2-(3,4-dimethylphenyl)sulfanyl-N-(furan-2-ylmethyl)ethanamine
CID 60664141
[2-(3,4-dimethylphenyl)sulfanylphenyl]methanamine
CID 43528946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline (CID 55079206) is 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline is Cc1ccc(SCCc2ccccc2N)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline?
The InChIKey is RCLRQELKKPHYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-12-7-8-15(11-13(12)2)18-10-9-14-5-3-4-6-16(14)17/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline?
2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline has a molecular weight of 257.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline is sourced from PubChem (CID 55079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).