2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane

C22H38S4 — CID 72737617

IUPAC2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
SMILESC=CCCCCC1(CCC2(CCCCC=C)SCCCS2)SCCCS1
InChIInChI=1S/C22H38S4/c1-3-5-7-9-13-21(23-17-11-18-24-21)15-16-22(14-10-8-6-4-2)25-19-12-20-26-22/h3-4H,1-2,5-20H2
InChIKeyAEAFQGIMSXSKJF-UHFFFAOYSA-N
MW430.81 g/mol
LogP8.39
Rot. Bonds13

About 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane

2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane (PubChem CID 72737617) has the molecular formula C22H38S4 and a molecular weight of 430.81 g/mol. Its IUPAC name is 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane.

Molecular Properties

Compound Name2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
PubChem CID72737617
Molecular FormulaC22H38S4
Molecular Weight430.81 g/mol
Exact Mass430.19
IUPAC Name2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
SMILESC=CCCCCC1(CCC2(CCCCC=C)SCCCS2)SCCCS1
InChIInChI=1S/C22H38S4/c1-3-5-7-9-13-21(23-17-11-18-24-21)15-16-22(14-10-8-6-4-2)25-19-12-20-26-22/h3-4H,1-2,5-20H2
InChIKeyAEAFQGIMSXSKJF-UHFFFAOYSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane?
The IUPAC name of 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane (CID 72737617) is 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane.
What is the SMILES notation for 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane?
The canonical SMILES for 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane is C=CCCCCC1(CCC2(CCCCC=C)SCCCS2)SCCCS1.
What is the InChIKey of 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane?
The InChIKey is AEAFQGIMSXSKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38S4/c1-3-5-7-9-13-21(23-17-11-18-24-21)15-16-22(14-10-8-6-4-2)25-19-12-20-26-22/h3-4H,1-2,5-20H2.
What are the key properties of 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane?
2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane has a molecular weight of 430.81 g/mol, XLogP of 8.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane is sourced from PubChem (CID 72737617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).