3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine

C13H10S2 — CID 162859647

IUPAC3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine
SMILESC=CC#CC1=CC=C(C#CC=CC)SS1
InChIInChI=1S/C13H10S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h3-5,10-11H,2H2,1H3
InChIKeyBRNWZEWZQOZQCQ-UHFFFAOYSA-N
MW230.36 g/mol
LogP3.92
Rot. Bonds

About 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine

3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine (PubChem CID 162859647) has the molecular formula C13H10S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine.

Molecular Properties

Compound Name3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine
PubChem CID162859647
Molecular FormulaC13H10S2
Molecular Weight230.36 g/mol
Exact Mass230.02
IUPAC Name3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine
SMILESC=CC#CC1=CC=C(C#CC=CC)SS1
InChIInChI=1S/C13H10S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h3-5,10-11H,2H2,1H3
InChIKeyBRNWZEWZQOZQCQ-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine?
The IUPAC name of 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine (CID 162859647) is 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine.
What is the SMILES notation for 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine?
The canonical SMILES for 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine is C=CC#CC1=CC=C(C#CC=CC)SS1.
What is the InChIKey of 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine?
The InChIKey is BRNWZEWZQOZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h3-5,10-11H,2H2,1H3.
What are the key properties of 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine?
3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine has a molecular weight of 230.36 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine is sourced from PubChem (CID 162859647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).