(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene

C18H30S2Se2 — CID 135082591

IUPAC(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
SMILESC=CC/C=C(/SCCCC)[Se][Se]/C(=C\CC=C)SCCCC
InChIInChI=1S/C18H30S2Se2/c1-5-9-13-17(19-15-11-7-3)21-22-18(14-10-6-2)20-16-12-8-4/h5-6,13-14H,1-2,7-12,15-16H2,3-4H3/b17-13-,18-14-
InChIKeyPNDJEJBLIMEZEJ-JTFWXBGUSA-N
MW468.49 g/mol
LogP6.21
Rot. Bonds15

About (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene

(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene (PubChem CID 135082591) has the molecular formula C18H30S2Se2 and a molecular weight of 468.49 g/mol. Its IUPAC name is (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene.

Molecular Properties

Compound Name(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
PubChem CID135082591
Molecular FormulaC18H30S2Se2
Molecular Weight468.49 g/mol
Exact Mass470.01
IUPAC Name(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
SMILESC=CC/C=C(/SCCCC)[Se][Se]/C(=C\CC=C)SCCCC
InChIInChI=1S/C18H30S2Se2/c1-5-9-13-17(19-15-11-7-3)21-22-18(14-10-6-2)20-16-12-8-4/h5-6,13-14H,1-2,7-12,15-16H2,3-4H3/b17-13-,18-14-
InChIKeyPNDJEJBLIMEZEJ-JTFWXBGUSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 56.21
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 (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
The IUPAC name of (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene (CID 135082591) is (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene.
What is the SMILES notation for (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
The canonical SMILES for (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene is C=CC/C=C(/SCCCC)[Se][Se]/C(=C\CC=C)SCCCC.
What is the InChIKey of (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
The InChIKey is PNDJEJBLIMEZEJ-JTFWXBGUSA-N. The full InChI is InChI=1S/C18H30S2Se2/c1-5-9-13-17(19-15-11-7-3)21-22-18(14-10-6-2)20-16-12-8-4/h5-6,13-14H,1-2,7-12,15-16H2,3-4H3/b17-13-,18-14-.
What are the key properties of (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene has a molecular weight of 468.49 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene is sourced from PubChem (CID 135082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).