1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene

C18H36PdS2 — CID 88666394

IUPAC1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.CCCCCCSCCCCCC.[Pd]
InChIInChI=1S/C12H26S.C6H10S.Pd/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-6-4-2;/h3-12H2,1-2H3;3-4H,1-2,5-6H2;
InChIKeyJUIQUDAEBAMOMK-UHFFFAOYSA-N
MW423.04 g/mol
LogP6.97
Rot. Bonds14

About 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene

1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene (PubChem CID 88666394) has the molecular formula C18H36PdS2 and a molecular weight of 423.04 g/mol. Its IUPAC name is 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene.

Molecular Properties

Compound Name1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene
PubChem CID88666394
Molecular FormulaC18H36PdS2
Molecular Weight423.04 g/mol
Exact Mass422.13
IUPAC Name1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene
SMILESC=CCSCC=C.CCCCCCSCCCCCC.[Pd]
InChIInChI=1S/C12H26S.C6H10S.Pd/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-6-4-2;/h3-12H2,1-2H3;3-4H,1-2,5-6H2;
InChIKeyJUIQUDAEBAMOMK-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.04
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene?
The IUPAC name of 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene (CID 88666394) is 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene.
What is the SMILES notation for 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene?
The canonical SMILES for 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene is C=CCSCC=C.CCCCCCSCCCCCC.[Pd].
What is the InChIKey of 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene?
The InChIKey is JUIQUDAEBAMOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.C6H10S.Pd/c1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-6-4-2;/h3-12H2,1-2H3;3-4H,1-2,5-6H2;.
What are the key properties of 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene?
1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene has a molecular weight of 423.04 g/mol, XLogP of 6.97, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanylhexane;palladium;3-prop-2-enylsulfanylprop-1-ene is sourced from PubChem (CID 88666394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).