2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane

C14H24S4 — CID 5370838

IUPAC2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane
SMILESC(=C/CCC1SCCCS1)\CCC1SCCCS1
InChIInChI=1S/C14H24S4/c1(3-7-13-15-9-5-10-16-13)2-4-8-14-17-11-6-12-18-14/h1-2,13-14H,3-12H2/b2-1+
InChIKeyNHBLGWVWKIHVAB-OWOJBTEDSA-N
MW320.61 g/mol
LogP5.50
Rot. Bonds6

About 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane

2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane (PubChem CID 5370838) has the molecular formula C14H24S4 and a molecular weight of 320.61 g/mol. Its IUPAC name is 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane
PubChem CID5370838
Molecular FormulaC14H24S4
Molecular Weight320.61 g/mol
Exact Mass320.08
IUPAC Name2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane
SMILESC(=C/CCC1SCCCS1)\CCC1SCCCS1
InChIInChI=1S/C14H24S4/c1(3-7-13-15-9-5-10-16-13)2-4-8-14-17-11-6-12-18-14/h1-2,13-14H,3-12H2/b2-1+
InChIKeyNHBLGWVWKIHVAB-OWOJBTEDSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.61
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane?
The IUPAC name of 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane (CID 5370838) is 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane is C(=C/CCC1SCCCS1)\CCC1SCCCS1.
What is the InChIKey of 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane?
The InChIKey is NHBLGWVWKIHVAB-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H24S4/c1(3-7-13-15-9-5-10-16-13)2-4-8-14-17-11-6-12-18-14/h1-2,13-14H,3-12H2/b2-1+.
What are the key properties of 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane?
2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane has a molecular weight of 320.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-(1,3-dithian-2-yl)hex-3-enyl]-1,3-dithiane is sourced from PubChem (CID 5370838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).