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

C18H30S2Se2 — CID 100934747

IUPAC(1E)-1-butylsulfanyl-1-[[(1E)-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-HBKJEHTGSA-N
MW468.49 g/mol
LogP6.21
Rot. Bonds15

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

(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene (PubChem CID 100934747) has the molecular formula C18H30S2Se2 and a molecular weight of 468.49 g/mol. Its IUPAC name is (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene.

Molecular Properties

Compound Name(1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
PubChem CID100934747
Molecular FormulaC18H30S2Se2
Molecular Weight468.49 g/mol
Exact Mass470.01
IUPAC Name(1E)-1-butylsulfanyl-1-[[(1E)-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-HBKJEHTGSA-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'}

Analyze (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene with MolForge

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Launch Full Analysis

Related Compounds

InChI=1/C9H16SSe/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H
CID 5325633
Butenyl butyl sulfide
CID 85404793
1-[(E)-but-1-enyl]sulfanylbutane
CID 11116182
(1Z)-1-butylsulfanyl-1-methylselanylpenta-1,4-diene
CID 12027141
(E)-1-butan-2-ylsulfanylbut-1-ene
CID 13096404
4-[Butylsulfanyl-[(1-butylsulfanyl-2-prop-2-enylpenta-1,4-dienyl)diselanyl]methylidene]hepta-1,6-diene
CID 101023744
(1E)-1-butylsulfanyl-2-methyl-1-methylselanylpenta-1,4-diene
CID 134987239
(1E)-1-butylsulfanyl-1-ethylselanylpenta-1,4-diene
CID 134987282
(1E)-1-butylsulfanyl-1-propan-2-ylselanylpenta-1,4-diene
CID 134987859
(1Z)-1-butylsulfanyl-1-[[(1Z)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene
CID 135082591
(1E)-1-butylsulfanyl-3-methyl-1-methylselanylpenta-1,4-diene
CID 15427336
(1Z)-1-butylsulfanyl-3-methyl-1-methylselanylpenta-1,4-diene
CID 101019944

Frequently Asked Questions

What is the IUPAC name of (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
The IUPAC name of (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene (CID 100934747) is (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene.
What is the SMILES notation for (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
The canonical SMILES for (1E)-1-butylsulfanyl-1-[[(1E)-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 (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
The InChIKey is PNDJEJBLIMEZEJ-HBKJEHTGSA-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 (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene?
(1E)-1-butylsulfanyl-1-[[(1E)-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 (1E)-1-butylsulfanyl-1-[[(1E)-1-butylsulfanylpenta-1,4-dienyl]diselanyl]penta-1,4-diene is sourced from PubChem (CID 100934747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).