3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene

C12H18S2 — CID 57357963

IUPAC3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene
SMILESC=CC(C=CC)SSC(C=C)C=CC
InChIInChI=1S/C12H18S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h5-12H,3-4H2,1-2H3
InChIKeyTVGODXIWIVIPIJ-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.63
Rot. Bonds7

About 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene

3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene (PubChem CID 57357963) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene.

Molecular Properties

Compound Name3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene
PubChem CID57357963
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene
SMILESC=CC(C=CC)SSC(C=C)C=CC
InChIInChI=1S/C12H18S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h5-12H,3-4H2,1-2H3
InChIKeyTVGODXIWIVIPIJ-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene?
The IUPAC name of 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene (CID 57357963) is 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene.
What is the SMILES notation for 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene?
The canonical SMILES for 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene is C=CC(C=CC)SSC(C=C)C=CC.
What is the InChIKey of 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene?
The InChIKey is TVGODXIWIVIPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene?
3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene has a molecular weight of 226.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene is sourced from PubChem (CID 57357963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).