2-pent-4-enyl-1,3-dithiane

C9H16S2 — CID 4226111

IUPAC2-pent-4-enyl-1,3-dithiane
SMILESC=CCCCC1SCCCS1
InChIInChI=1S/C9H16S2/c1-2-3-4-6-9-10-7-5-8-11-9/h2,9H,1,3-8H2
InChIKeyYSWJUCWMAUMWQZ-UHFFFAOYSA-N
MW188.36 g/mol
LogP3.54
Rot. Bonds4

About 2-pent-4-enyl-1,3-dithiane

2-pent-4-enyl-1,3-dithiane (PubChem CID 4226111) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is 2-pent-4-enyl-1,3-dithiane.

Molecular Properties

Compound Name2-pent-4-enyl-1,3-dithiane
PubChem CID4226111
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name2-pent-4-enyl-1,3-dithiane
SMILESC=CCCCC1SCCCS1
InChIInChI=1S/C9H16S2/c1-2-3-4-6-9-10-7-5-8-11-9/h2,9H,1,3-8H2
InChIKeyYSWJUCWMAUMWQZ-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.54
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'}

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Related Compounds

2-[3-(1,3-dithian-2-yl)propyl]-1,3-dithiane
CID 11196758
2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
CID 3335424
ethyl (E)-6-(1,3-dithian-2-yl)hex-2-enoate
CID 14908349
2-(5-chloropentyl)-1,3-dithiane
CID 134895148
[(E)-7-(1,3-dithian-2-yl)hept-3-en-2-yl] acetate
CID 10912730
2,6-bis(pent-4-enyl)piperidine
CID 592267
(2S,6R)-2,6-bis(pent-4-enyl)piperidine
CID 14680292
2,2-bis(pent-4-enyl)-1,3-dithiane
CID 132538518
2-[2-(1,3-dithiolan-2-yl)ethyl]-1,3-dithiolane
CID 13199381
1-(thiolan-2-yl)oct-7-en-1-one
CID 57023203
(2-pent-4-enylcyclohexyl)methanamine
CID 81010677
hex-5-enylcyclopentane
CID 20565123

Frequently Asked Questions

What is the IUPAC name of 2-pent-4-enyl-1,3-dithiane?
The IUPAC name of 2-pent-4-enyl-1,3-dithiane (CID 4226111) is 2-pent-4-enyl-1,3-dithiane.
What is the SMILES notation for 2-pent-4-enyl-1,3-dithiane?
The canonical SMILES for 2-pent-4-enyl-1,3-dithiane is C=CCCCC1SCCCS1.
What is the InChIKey of 2-pent-4-enyl-1,3-dithiane?
The InChIKey is YSWJUCWMAUMWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c1-2-3-4-6-9-10-7-5-8-11-9/h2,9H,1,3-8H2.
What are the key properties of 2-pent-4-enyl-1,3-dithiane?
2-pent-4-enyl-1,3-dithiane has a molecular weight of 188.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-4-enyl-1,3-dithiane is sourced from PubChem (CID 4226111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).