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

C16H19NS — CID 62497268

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

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

2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline (PubChem CID 62497268) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline
PubChem CID62497268
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline
SMILESCc1ccc(SCCc2ccccc2N)c(C)c1
InChIInChI=1S/C16H19NS/c1-12-7-8-16(13(2)11-12)18-10-9-14-5-3-4-6-15(14)17/h3-8,11H,9-10,17H2,1-2H3
InChIKeyBQDLSXKKBPWYKO-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-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 55079206
2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62497445
acetylene;(2,4-dimethylphenyl)sulfanylmethanamine
CID 142030262
2-chloro-5-[(2,4-dimethylphenyl)sulfanylmethyl]aniline
CID 43350016
6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
CID 64620510
2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62497444
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
3-(2,4-dimethylphenyl)sulfanyl-N-methylpropan-1-amine
CID 61385958
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
1-methyl-2-[2-(4-methylphenyl)ethylsulfanyl]benzene
CID 162413618
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802
2-[(2,4-dimethylphenyl)sulfanylmethyl]-4-methylquinazoline
CID 112812948

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline (CID 62497268) is 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline is Cc1ccc(SCCc2ccccc2N)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline?
The InChIKey is BQDLSXKKBPWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-12-7-8-16(13(2)11-12)18-10-9-14-5-3-4-6-15(14)17/h3-8,11H,9-10,17H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)sulfanylethyl]aniline?
2-[2-(2,4-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-(2,4-dimethylphenyl)sulfanylethyl]aniline is sourced from PubChem (CID 62497268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).