2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane

C16H28O2S2 — CID 10980039

IUPAC2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
SMILESC/C=C/CCCC1(CCCC2OCCO2)SCCCS1
InChIInChI=1S/C16H28O2S2/c1-2-3-4-5-9-16(19-13-7-14-20-16)10-6-8-15-17-11-12-18-15/h2-3,15H,4-14H2,1H3/b3-2+
InChIKeyJIPLTDRLJHWNRI-NSCUHMNNSA-N
MW316.53 g/mol
LogP4.84
Rot. Bonds8

About 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane

2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane (PubChem CID 10980039) has the molecular formula C16H28O2S2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
PubChem CID10980039
Molecular FormulaC16H28O2S2
Molecular Weight316.53 g/mol
Exact Mass316.15
IUPAC Name2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane
SMILESC/C=C/CCCC1(CCCC2OCCO2)SCCCS1
InChIInChI=1S/C16H28O2S2/c1-2-3-4-5-9-16(19-13-7-14-20-16)10-6-8-15-17-11-12-18-15/h2-3,15H,4-14H2,1H3/b3-2+
InChIKeyJIPLTDRLJHWNRI-NSCUHMNNSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.84
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'}

Analyze 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
The IUPAC name of 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane (CID 10980039) is 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane.
What is the SMILES notation for 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
The canonical SMILES for 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane is C/C=C/CCCC1(CCCC2OCCO2)SCCCS1.
What is the InChIKey of 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
The InChIKey is JIPLTDRLJHWNRI-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H28O2S2/c1-2-3-4-5-9-16(19-13-7-14-20-16)10-6-8-15-17-11-12-18-15/h2-3,15H,4-14H2,1H3/b3-2+.
What are the key properties of 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane?
2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane has a molecular weight of 316.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(E)-hex-4-enyl]-1,3-dithian-2-yl]propyl]-1,3-dioxolane is sourced from PubChem (CID 10980039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).