3-but-3-en-1-ynyldithiine

C8H6S2 — CID 19769868

IUPAC3-but-3-en-1-ynyldithiine
SMILESC=CC#CC1=CC=CSS1
InChIInChI=1S/C8H6S2/c1-2-3-5-8-6-4-7-9-10-8/h2,4,6-7H,1H2
InChIKeyMFAOCJYTIKUPKA-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.97
Rot. Bonds

About 3-but-3-en-1-ynyldithiine

3-but-3-en-1-ynyldithiine (PubChem CID 19769868) has the molecular formula C8H6S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 3-but-3-en-1-ynyldithiine.

Molecular Properties

Compound Name3-but-3-en-1-ynyldithiine
PubChem CID19769868
Molecular FormulaC8H6S2
Molecular Weight166.27 g/mol
Exact Mass165.99
IUPAC Name3-but-3-en-1-ynyldithiine
SMILESC=CC#CC1=CC=CSS1
InChIInChI=1S/C8H6S2/c1-2-3-5-8-6-4-7-9-10-8/h2,4,6-7H,1H2
InChIKeyMFAOCJYTIKUPKA-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.97
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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Related Compounds

Thiarubrine C, (E)-
CID 6442699
3-Hexa-3,5-dien-1-ynyl-6-prop-1-ynyldithiine
CID 182499
cis-Thiarubrin C
CID 10443863
3-but-3-en-1-ynyl-6-[(E)-pent-3-en-1-ynyl]dithiine
CID 92036830
3-But-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine
CID 162859647
Vinyldithiin
CID 10219489
3-(But-3-en-1-yn-1-yl)-6-methyl-1,2-dithiine
CID 134812260
(E)-3-methyl-6-(pent-3-en-1-yn-1-yl)-1,2-dithiine
CID 134812261
6-ethenyl-4H-trithiine
CID 5315241
3-Methyldithiine
CID 23366238
5-(Penta-2,4-dienyldisulfanyl)penta-1,3-diene
CID 57011287
3-Ethynyldithiine
CID 88434623

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-1-ynyldithiine?
The IUPAC name of 3-but-3-en-1-ynyldithiine (CID 19769868) is 3-but-3-en-1-ynyldithiine.
What is the SMILES notation for 3-but-3-en-1-ynyldithiine?
The canonical SMILES for 3-but-3-en-1-ynyldithiine is C=CC#CC1=CC=CSS1.
What is the InChIKey of 3-but-3-en-1-ynyldithiine?
The InChIKey is MFAOCJYTIKUPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S2/c1-2-3-5-8-6-4-7-9-10-8/h2,4,6-7H,1H2.
What are the key properties of 3-but-3-en-1-ynyldithiine?
3-but-3-en-1-ynyldithiine has a molecular weight of 166.27 g/mol, XLogP of 2.97, 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-ynyldithiine is sourced from PubChem (CID 19769868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).