2-but-3-enyl-1,3-dithiane

C8H14S2 — CID 10352193

IUPAC2-but-3-enyl-1,3-dithiane
SMILESC=CCCC1SCCCS1
InChIInChI=1S/C8H14S2/c1-2-3-5-8-9-6-4-7-10-8/h2,8H,1,3-7H2
InChIKeyWLWUJJMXXDPVCY-UHFFFAOYSA-N
MW174.33 g/mol
LogP3.15
Rot. Bonds3

About 2-but-3-enyl-1,3-dithiane

2-but-3-enyl-1,3-dithiane (PubChem CID 10352193) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is 2-but-3-enyl-1,3-dithiane.

Molecular Properties

Compound Name2-but-3-enyl-1,3-dithiane
PubChem CID10352193
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name2-but-3-enyl-1,3-dithiane
SMILESC=CCCC1SCCCS1
InChIInChI=1S/C8H14S2/c1-2-3-5-8-9-6-4-7-10-8/h2,8H,1,3-7H2
InChIKeyWLWUJJMXXDPVCY-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-but-3-enyl-1,3-dithiane?
The IUPAC name of 2-but-3-enyl-1,3-dithiane (CID 10352193) is 2-but-3-enyl-1,3-dithiane.
What is the SMILES notation for 2-but-3-enyl-1,3-dithiane?
The canonical SMILES for 2-but-3-enyl-1,3-dithiane is C=CCCC1SCCCS1.
What is the InChIKey of 2-but-3-enyl-1,3-dithiane?
The InChIKey is WLWUJJMXXDPVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S2/c1-2-3-5-8-9-6-4-7-10-8/h2,8H,1,3-7H2.
What are the key properties of 2-but-3-enyl-1,3-dithiane?
2-but-3-enyl-1,3-dithiane has a molecular weight of 174.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1,3-dithiane is sourced from PubChem (CID 10352193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).