2-(3-pyrazin-2-ylsulfanylpropoxy)aniline

C13H15N3OS — CID 63380985

IUPAC2-(3-pyrazin-2-ylsulfanylpropoxy)aniline
SMILESNc1ccccc1OCCCSc1cnccn1
InChIInChI=1S/C13H15N3OS/c14-11-4-1-2-5-12(11)17-8-3-9-18-13-10-15-6-7-16-13/h1-2,4-7,10H,3,8-9,14H2
InChIKeyWYKAQFBXSSLOQS-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.62
Rot. Bonds6

About 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline

2-(3-pyrazin-2-ylsulfanylpropoxy)aniline (PubChem CID 63380985) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline.

Molecular Properties

Compound Name2-(3-pyrazin-2-ylsulfanylpropoxy)aniline
PubChem CID63380985
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-(3-pyrazin-2-ylsulfanylpropoxy)aniline
SMILESNc1ccccc1OCCCSc1cnccn1
InChIInChI=1S/C13H15N3OS/c14-11-4-1-2-5-12(11)17-8-3-9-18-13-10-15-6-7-16-13/h1-2,4-7,10H,3,8-9,14H2
InChIKeyWYKAQFBXSSLOQS-UHFFFAOYSA-N
XLogP2.62
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline?
The IUPAC name of 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline (CID 63380985) is 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline.
What is the SMILES notation for 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline?
The canonical SMILES for 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline is Nc1ccccc1OCCCSc1cnccn1.
What is the InChIKey of 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline?
The InChIKey is WYKAQFBXSSLOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c14-11-4-1-2-5-12(11)17-8-3-9-18-13-10-15-6-7-16-13/h1-2,4-7,10H,3,8-9,14H2.
What are the key properties of 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline?
2-(3-pyrazin-2-ylsulfanylpropoxy)aniline has a molecular weight of 261.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrazin-2-ylsulfanylpropoxy)aniline is sourced from PubChem (CID 63380985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).