(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene

C20H34S2Se2 — CID 10907179

IUPAC(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene
SMILESC=CC(C)/C=C(\SCCCC)[Se][Se]/C(=C/C(C)C=C)SCCCC
InChIInChI=1S/C20H34S2Se2/c1-7-11-13-21-19(15-17(5)9-3)23-24-20(16-18(6)10-4)22-14-12-8-2/h9-10,15-18H,3-4,7-8,11-14H2,1-2,5-6H3/b19-15+,20-16+
InChIKeyALBOLQYFGYKCPS-MXWIWYRXSA-N
MW496.55 g/mol
LogP6.70
Rot. Bonds15

About (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene

(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene (PubChem CID 10907179) has the molecular formula C20H34S2Se2 and a molecular weight of 496.55 g/mol. Its IUPAC name is (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene.

Molecular Properties

Compound Name(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene
PubChem CID10907179
Molecular FormulaC20H34S2Se2
Molecular Weight496.55 g/mol
Exact Mass498.04
IUPAC Name(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene
SMILESC=CC(C)/C=C(\SCCCC)[Se][Se]/C(=C/C(C)C=C)SCCCC
InChIInChI=1S/C20H34S2Se2/c1-7-11-13-21-19(15-17(5)9-3)23-24-20(16-18(6)10-4)22-14-12-8-2/h9-10,15-18H,3-4,7-8,11-14H2,1-2,5-6H3/b19-15+,20-16+
InChIKeyALBOLQYFGYKCPS-MXWIWYRXSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene?
The IUPAC name of (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene (CID 10907179) is (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene.
What is the SMILES notation for (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene?
The canonical SMILES for (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene is C=CC(C)/C=C(\SCCCC)[Se][Se]/C(=C/C(C)C=C)SCCCC.
What is the InChIKey of (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene?
The InChIKey is ALBOLQYFGYKCPS-MXWIWYRXSA-N. The full InChI is InChI=1S/C20H34S2Se2/c1-7-11-13-21-19(15-17(5)9-3)23-24-20(16-18(6)10-4)22-14-12-8-2/h9-10,15-18H,3-4,7-8,11-14H2,1-2,5-6H3/b19-15+,20-16+.
What are the key properties of (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene?
(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene has a molecular weight of 496.55 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanyl-3-methylpenta-1,4-dienyl]diselanyl]-3-methylpenta-1,4-diene is sourced from PubChem (CID 10907179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).