2,4-bis(octyldisulfanyl)pyrimidine

C20H36N2S4 — CID 19832782

IUPAC2,4-bis(octyldisulfanyl)pyrimidine
SMILESCCCCCCCCSSc1ccnc(SSCCCCCCCC)n1
InChIInChI=1S/C20H36N2S4/c1-3-5-7-9-11-13-17-23-25-19-15-16-21-20(22-19)26-24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKeySKXUXJTYSVKJPY-UHFFFAOYSA-N
MW432.79 g/mol
LogP8.68
Rot. Bonds18

About 2,4-bis(octyldisulfanyl)pyrimidine

2,4-bis(octyldisulfanyl)pyrimidine (PubChem CID 19832782) has the molecular formula C20H36N2S4 and a molecular weight of 432.79 g/mol. Its IUPAC name is 2,4-bis(octyldisulfanyl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(octyldisulfanyl)pyrimidine
PubChem CID19832782
Molecular FormulaC20H36N2S4
Molecular Weight432.79 g/mol
Exact Mass432.18
IUPAC Name2,4-bis(octyldisulfanyl)pyrimidine
SMILESCCCCCCCCSSc1ccnc(SSCCCCCCCC)n1
InChIInChI=1S/C20H36N2S4/c1-3-5-7-9-11-13-17-23-25-19-15-16-21-20(22-19)26-24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKeySKXUXJTYSVKJPY-UHFFFAOYSA-N
XLogP8.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 58.68
H-Bond Donors ≤ 50
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 2,4-bis(octyldisulfanyl)pyrimidine?
The IUPAC name of 2,4-bis(octyldisulfanyl)pyrimidine (CID 19832782) is 2,4-bis(octyldisulfanyl)pyrimidine.
What is the SMILES notation for 2,4-bis(octyldisulfanyl)pyrimidine?
The canonical SMILES for 2,4-bis(octyldisulfanyl)pyrimidine is CCCCCCCCSSc1ccnc(SSCCCCCCCC)n1.
What is the InChIKey of 2,4-bis(octyldisulfanyl)pyrimidine?
The InChIKey is SKXUXJTYSVKJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2S4/c1-3-5-7-9-11-13-17-23-25-19-15-16-21-20(22-19)26-24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3.
What are the key properties of 2,4-bis(octyldisulfanyl)pyrimidine?
2,4-bis(octyldisulfanyl)pyrimidine has a molecular weight of 432.79 g/mol, XLogP of 8.68, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(octyldisulfanyl)pyrimidine is sourced from PubChem (CID 19832782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).