4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline

C16H19NOS — CID 43260271

IUPAC4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
SMILESCCOc1ccc(N)cc1CSc1ccc(C)cc1
InChIInChI=1S/C16H19NOS/c1-3-18-16-9-6-14(17)10-13(16)11-19-15-7-4-12(2)5-8-15/h4-10H,3,11,17H2,1-2H3
InChIKeyXUTYUPLZASOKIR-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.27
Rot. Bonds5

About 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline

4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline (PubChem CID 43260271) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
PubChem CID43260271
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
SMILESCCOc1ccc(N)cc1CSc1ccc(C)cc1
InChIInChI=1S/C16H19NOS/c1-3-18-16-9-6-14(17)10-13(16)11-19-15-7-4-12(2)5-8-15/h4-10H,3,11,17H2,1-2H3
InChIKeyXUTYUPLZASOKIR-UHFFFAOYSA-N
XLogP4.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline?
The IUPAC name of 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline (CID 43260271) is 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline?
The canonical SMILES for 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline is CCOc1ccc(N)cc1CSc1ccc(C)cc1.
What is the InChIKey of 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline?
The InChIKey is XUTYUPLZASOKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-3-18-16-9-6-14(17)10-13(16)11-19-15-7-4-12(2)5-8-15/h4-10H,3,11,17H2,1-2H3.
What are the key properties of 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline?
4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline has a molecular weight of 273.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline is sourced from PubChem (CID 43260271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).