2-prop-2-enyl-1,3-dithiane

C7H12S2 — CID 11073723

IUPAC2-prop-2-enyl-1,3-dithiane
SMILESC=CCC1SCCCS1
InChIInChI=1S/C7H12S2/c1-2-4-7-8-5-3-6-9-7/h2,7H,1,3-6H2
InChIKeyUPJVIMXKITWLOO-UHFFFAOYSA-N
MW160.31 g/mol
LogP2.76
Rot. Bonds2

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

2-prop-2-enyl-1,3-dithiane (PubChem CID 11073723) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is 2-prop-2-enyl-1,3-dithiane.

Molecular Properties

Compound Name2-prop-2-enyl-1,3-dithiane
PubChem CID11073723
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Name2-prop-2-enyl-1,3-dithiane
SMILESC=CCC1SCCCS1
InChIInChI=1S/C7H12S2/c1-2-4-7-8-5-3-6-9-7/h2,7H,1,3-6H2
InChIKeyUPJVIMXKITWLOO-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-prop-2-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

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-1,3-dithiane?
The IUPAC name of 2-prop-2-enyl-1,3-dithiane (CID 11073723) is 2-prop-2-enyl-1,3-dithiane.
What is the SMILES notation for 2-prop-2-enyl-1,3-dithiane?
The canonical SMILES for 2-prop-2-enyl-1,3-dithiane is C=CCC1SCCCS1.
What is the InChIKey of 2-prop-2-enyl-1,3-dithiane?
The InChIKey is UPJVIMXKITWLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S2/c1-2-4-7-8-5-3-6-9-7/h2,7H,1,3-6H2.
What are the key properties of 2-prop-2-enyl-1,3-dithiane?
2-prop-2-enyl-1,3-dithiane has a molecular weight of 160.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1,3-dithiane is sourced from PubChem (CID 11073723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).