(3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene

C8H12S2 — CID 89328763

IUPAC(3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene
SMILESC=C/C=C\C(=C)SSCC
InChIInChI=1S/C8H12S2/c1-4-6-7-8(3)10-9-5-2/h4,6-7H,1,3,5H2,2H3/b7-6-
InChIKeyFIFKNYVMLCTUBF-SREVYHEPSA-N
MW172.32 g/mol
LogP3.64
Rot. Bonds5

About (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene

(3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene (PubChem CID 89328763) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene
PubChem CID89328763
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name(3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene
SMILESC=C/C=C\C(=C)SSCC
InChIInChI=1S/C8H12S2/c1-4-6-7-8(3)10-9-5-2/h4,6-7H,1,3,5H2,2H3/b7-6-
InChIKeyFIFKNYVMLCTUBF-SREVYHEPSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene?
The IUPAC name of (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene (CID 89328763) is (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene is C=C/C=C\C(=C)SSCC.
What is the InChIKey of (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene?
The InChIKey is FIFKNYVMLCTUBF-SREVYHEPSA-N. The full InChI is InChI=1S/C8H12S2/c1-4-6-7-8(3)10-9-5-2/h4,6-7H,1,3,5H2,2H3/b7-6-.
What are the key properties of (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene?
(3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene has a molecular weight of 172.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(ethyldisulfanyl)hexa-1,3,5-triene is sourced from PubChem (CID 89328763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).