3-(hex-1-en-3-yldisulfanyl)hex-1-ene

C12H22S2 — CID 57227203

IUPAC3-(hex-1-en-3-yldisulfanyl)hex-1-ene
SMILESC=CC(CCC)SSC(C=C)CCC
InChIInChI=1S/C12H22S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyXXOXUXHCSYYOOB-UHFFFAOYSA-N
MW230.44 g/mol
LogP5.08
Rot. Bonds9

About 3-(hex-1-en-3-yldisulfanyl)hex-1-ene

3-(hex-1-en-3-yldisulfanyl)hex-1-ene (PubChem CID 57227203) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 3-(hex-1-en-3-yldisulfanyl)hex-1-ene.

Molecular Properties

Compound Name3-(hex-1-en-3-yldisulfanyl)hex-1-ene
PubChem CID57227203
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name3-(hex-1-en-3-yldisulfanyl)hex-1-ene
SMILESC=CC(CCC)SSC(C=C)CCC
InChIInChI=1S/C12H22S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyXXOXUXHCSYYOOB-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.44
LogP ≤ 55.08
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-(hex-1-en-3-yldisulfanyl)hex-1-ene?
The IUPAC name of 3-(hex-1-en-3-yldisulfanyl)hex-1-ene (CID 57227203) is 3-(hex-1-en-3-yldisulfanyl)hex-1-ene.
What is the SMILES notation for 3-(hex-1-en-3-yldisulfanyl)hex-1-ene?
The canonical SMILES for 3-(hex-1-en-3-yldisulfanyl)hex-1-ene is C=CC(CCC)SSC(C=C)CCC.
What is the InChIKey of 3-(hex-1-en-3-yldisulfanyl)hex-1-ene?
The InChIKey is XXOXUXHCSYYOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 3-(hex-1-en-3-yldisulfanyl)hex-1-ene?
3-(hex-1-en-3-yldisulfanyl)hex-1-ene has a molecular weight of 230.44 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-1-en-3-yldisulfanyl)hex-1-ene is sourced from PubChem (CID 57227203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).