4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline

C16H19NS — CID 61261294

IUPAC4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline
SMILESCc1ccc(SC(C)c2ccc(N)cc2)cc1C
InChIInChI=1S/C16H19NS/c1-11-4-9-16(10-12(11)2)18-13(3)14-5-7-15(17)8-6-14/h4-10,13H,17H2,1-3H3
InChIKeyXHFFLDCLMQEZHS-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.74
Rot. Bonds3

About 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline

4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline (PubChem CID 61261294) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline
PubChem CID61261294
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline
SMILESCc1ccc(SC(C)c2ccc(N)cc2)cc1C
InChIInChI=1S/C16H19NS/c1-11-4-9-16(10-12(11)2)18-13(3)14-5-7-15(17)8-6-14/h4-10,13H,17H2,1-3H3
InChIKeyXHFFLDCLMQEZHS-UHFFFAOYSA-N
XLogP4.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.74
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-[(4-aminophenyl)-(3,4-dimethylphenyl)methyl]aniline
CID 146638185
4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
CID 28972791
3-(1-phenylethylsulfanyl)aniline
CID 23120267
4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline
CID 61263164
2-(3,4-dimethylphenyl)sulfanyl-2-(4-fluorophenyl)ethanamine
CID 55014937
2-amino-2-(3,4-dimethylphenyl)sulfanylethanol
CID 117034622
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
2-chloro-4-(1-phenylethylsulfanyl)aniline
CID 79149539
4-[1-(2-chlorophenyl)sulfanylethyl]aniline
CID 61263538
4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline
CID 61261675
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
(1R)-1-(3,4-dimethylphenyl)ethanamine
CID 7022091

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline (CID 61261294) is 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline is Cc1ccc(SC(C)c2ccc(N)cc2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline?
The InChIKey is XHFFLDCLMQEZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-11-4-9-16(10-12(11)2)18-13(3)14-5-7-15(17)8-6-14/h4-10,13H,17H2,1-3H3.
What are the key properties of 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline?
4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline has a molecular weight of 257.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline is sourced from PubChem (CID 61261294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).