4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline

C13H14N2OS — CID 63589015

IUPAC4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline
SMILESCCOc1cccc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C13H14N2OS/c1-2-16-12-4-3-5-13(15-12)17-11-8-6-10(14)7-9-11/h3-9H,2,14H2,1H3
InChIKeyDKSUJBJEXDIYBJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.21
Rot. Bonds4

About 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline

4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline (PubChem CID 63589015) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline.

Molecular Properties

Compound Name4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline
PubChem CID63589015
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline
SMILESCCOc1cccc(Sc2ccc(N)cc2)n1
InChIInChI=1S/C13H14N2OS/c1-2-16-12-4-3-5-13(15-12)17-11-8-6-10(14)7-9-11/h3-9H,2,14H2,1H3
InChIKeyDKSUJBJEXDIYBJ-UHFFFAOYSA-N
XLogP3.21
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline?
The IUPAC name of 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline (CID 63589015) is 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline.
What is the SMILES notation for 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline?
The canonical SMILES for 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline is CCOc1cccc(Sc2ccc(N)cc2)n1.
What is the InChIKey of 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline?
The InChIKey is DKSUJBJEXDIYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-2-16-12-4-3-5-13(15-12)17-11-8-6-10(14)7-9-11/h3-9H,2,14H2,1H3.
What are the key properties of 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline?
4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline has a molecular weight of 246.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-2-pyridinyl)sulfanyl]aniline is sourced from PubChem (CID 63589015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).