2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline

C16H19NOS — CID 79518676

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2cc(C)ccc2C)c1
InChIInChI=1S/C16H19NOS/c1-11-4-5-12(2)13(8-11)10-19-16-9-14(18-3)6-7-15(16)17/h4-9H,10,17H2,1-3H3
InChIKeySCQGOGBMFQAEQQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.19
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline

2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline (PubChem CID 79518676) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
PubChem CID79518676
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(SCc2cc(C)ccc2C)c1
InChIInChI=1S/C16H19NOS/c1-11-4-5-12(2)13(8-11)10-19-16-9-14(18-3)6-7-15(16)17/h4-9H,10,17H2,1-3H3
InChIKeySCQGOGBMFQAEQQ-UHFFFAOYSA-N
XLogP4.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823
2-[(4-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79519098
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 79511384
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
methyl 5-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79512980
4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 4156794

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline (CID 79518676) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline is COc1ccc(N)c(SCc2cc(C)ccc2C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline?
The InChIKey is SCQGOGBMFQAEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-11-4-5-12(2)13(8-11)10-19-16-9-14(18-3)6-7-15(16)17/h4-9H,10,17H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline?
2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline has a molecular weight of 273.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-4-methoxyaniline is sourced from PubChem (CID 79518676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).