4-(pyrazin-2-ylmethyltrisulfanyl)phenol

C11H10N2OS3 — CID 134318686

IUPAC4-(pyrazin-2-ylmethyltrisulfanyl)phenol
SMILESOc1ccc(SSSCc2cnccn2)cc1
InChIInChI=1S/C11H10N2OS3/c14-10-1-3-11(4-2-10)16-17-15-8-9-7-12-5-6-13-9/h1-7,14H,8H2
InChIKeyXOWLWXSMHTUHHB-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.77
Rot. Bonds5

About 4-(pyrazin-2-ylmethyltrisulfanyl)phenol

4-(pyrazin-2-ylmethyltrisulfanyl)phenol (PubChem CID 134318686) has the molecular formula C11H10N2OS3 and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-(pyrazin-2-ylmethyltrisulfanyl)phenol.

Molecular Properties

Compound Name4-(pyrazin-2-ylmethyltrisulfanyl)phenol
PubChem CID134318686
Molecular FormulaC11H10N2OS3
Molecular Weight282.41 g/mol
Exact Mass282.00
IUPAC Name4-(pyrazin-2-ylmethyltrisulfanyl)phenol
SMILESOc1ccc(SSSCc2cnccn2)cc1
InChIInChI=1S/C11H10N2OS3/c14-10-1-3-11(4-2-10)16-17-15-8-9-7-12-5-6-13-9/h1-7,14H,8H2
InChIKeyXOWLWXSMHTUHHB-UHFFFAOYSA-N
XLogP3.77
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrazin-2-ylmethyltrisulfanyl)phenol?
The IUPAC name of 4-(pyrazin-2-ylmethyltrisulfanyl)phenol (CID 134318686) is 4-(pyrazin-2-ylmethyltrisulfanyl)phenol.
What is the SMILES notation for 4-(pyrazin-2-ylmethyltrisulfanyl)phenol?
The canonical SMILES for 4-(pyrazin-2-ylmethyltrisulfanyl)phenol is Oc1ccc(SSSCc2cnccn2)cc1.
What is the InChIKey of 4-(pyrazin-2-ylmethyltrisulfanyl)phenol?
The InChIKey is XOWLWXSMHTUHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS3/c14-10-1-3-11(4-2-10)16-17-15-8-9-7-12-5-6-13-9/h1-7,14H,8H2.
What are the key properties of 4-(pyrazin-2-ylmethyltrisulfanyl)phenol?
4-(pyrazin-2-ylmethyltrisulfanyl)phenol has a molecular weight of 282.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrazin-2-ylmethyltrisulfanyl)phenol is sourced from PubChem (CID 134318686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).