2,2-bis(pent-4-enyl)-1,3-dithiane

C14H24S2 — CID 132538518

IUPAC2,2-bis(pent-4-enyl)-1,3-dithiane
SMILESC=CCCCC1(CCCC=C)SCCCS1
InChIInChI=1S/C14H24S2/c1-3-5-7-10-14(11-8-6-4-2)15-12-9-13-16-14/h3-4H,1-2,5-13H2
InChIKeyXRAODSCKWWHPLM-UHFFFAOYSA-N
MW256.48 g/mol
LogP5.27
Rot. Bonds8

About 2,2-bis(pent-4-enyl)-1,3-dithiane

2,2-bis(pent-4-enyl)-1,3-dithiane (PubChem CID 132538518) has the molecular formula C14H24S2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 2,2-bis(pent-4-enyl)-1,3-dithiane.

Molecular Properties

Compound Name2,2-bis(pent-4-enyl)-1,3-dithiane
PubChem CID132538518
Molecular FormulaC14H24S2
Molecular Weight256.48 g/mol
Exact Mass256.13
IUPAC Name2,2-bis(pent-4-enyl)-1,3-dithiane
SMILESC=CCCCC1(CCCC=C)SCCCS1
InChIInChI=1S/C14H24S2/c1-3-5-7-10-14(11-8-6-4-2)15-12-9-13-16-14/h3-4H,1-2,5-13H2
InChIKeyXRAODSCKWWHPLM-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-bis(pent-4-enyl)-1,3-dithiane with MolForge

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

Launch Full Analysis

Related Compounds

2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 72737617
2-[3-(2-pent-4-enyl-1,3-dithian-2-yl)propyl]-1,3-dioxolane
CID 23254597
2-benzyl-2-but-3-enyl-1,3-dithiane
CID 10858362
2-(3,4-dimethoxyphenyl)-2-pent-4-enyl-1,3-dithiane
CID 71333117
methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate
CID 23254615
2-pent-4-enyl-1,3-dithiane
CID 4226111
2-[(2R)-2-[2-[(2S)-2-methylhept-6-enyl]-1,3-dithian-2-yl]propyl]-2-[(2R)-1-[2-[2-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]ethyl]-1,3-dithian-2-yl]propan-2-yl]-1,3-dithiane
CID 11228000
1-pent-4-enylcyclopropane-1-carbaldehyde
CID 126997266
6-[2-(6-hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol
CID 88576345
4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
CID 593950
2-but-3-enyl-2-diethoxyphosphoryl-1,3-dithiane
CID 12966348
N-[(2-methylthiolan-2-yl)methyl]hept-6-en-1-amine
CID 107006980

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(pent-4-enyl)-1,3-dithiane?
The IUPAC name of 2,2-bis(pent-4-enyl)-1,3-dithiane (CID 132538518) is 2,2-bis(pent-4-enyl)-1,3-dithiane.
What is the SMILES notation for 2,2-bis(pent-4-enyl)-1,3-dithiane?
The canonical SMILES for 2,2-bis(pent-4-enyl)-1,3-dithiane is C=CCCCC1(CCCC=C)SCCCS1.
What is the InChIKey of 2,2-bis(pent-4-enyl)-1,3-dithiane?
The InChIKey is XRAODSCKWWHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S2/c1-3-5-7-10-14(11-8-6-4-2)15-12-9-13-16-14/h3-4H,1-2,5-13H2.
What are the key properties of 2,2-bis(pent-4-enyl)-1,3-dithiane?
2,2-bis(pent-4-enyl)-1,3-dithiane has a molecular weight of 256.48 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(pent-4-enyl)-1,3-dithiane is sourced from PubChem (CID 132538518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).