3-ethynyl-1,1-bis(sulfanylidene)dithiolane

C5H6S4 — CID 88889689

IUPAC3-ethynyl-1,1-bis(sulfanylidene)dithiolane
SMILESC#CC1CCS(=S)(=S)S1
InChIInChI=1S/C5H6S4/c1-2-5-3-4-9(6,7)8-5/h1,5H,3-4H2
InChIKeyUTAPYKSHHNTABA-UHFFFAOYSA-N
MW194.37 g/mol
LogP1.12
Rot. Bonds

About 3-ethynyl-1,1-bis(sulfanylidene)dithiolane

3-ethynyl-1,1-bis(sulfanylidene)dithiolane (PubChem CID 88889689) has the molecular formula C5H6S4 and a molecular weight of 194.37 g/mol. Its IUPAC name is 3-ethynyl-1,1-bis(sulfanylidene)dithiolane.

Molecular Properties

Compound Name3-ethynyl-1,1-bis(sulfanylidene)dithiolane
PubChem CID88889689
Molecular FormulaC5H6S4
Molecular Weight194.37 g/mol
Exact Mass193.94
IUPAC Name3-ethynyl-1,1-bis(sulfanylidene)dithiolane
SMILESC#CC1CCS(=S)(=S)S1
InChIInChI=1S/C5H6S4/c1-2-5-3-4-9(6,7)8-5/h1,5H,3-4H2
InChIKeyUTAPYKSHHNTABA-UHFFFAOYSA-N
XLogP1.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.37
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
5-ethynyl-1,1-bis(sulfanylidene)dithiane
CID 89442006
(2R)-2-ethynylthiirane
CID 173467872
5-ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
4-ethynyltrithiane 2-oxide
CID 88889797
6-ethynyl-2-methoxy-1,2λ5-thiaphosphinane 2-oxide
CID 89445887
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
CID 89446131
4-ethynyl-2-methoxy-2-sulfanylidene-1,3,2λ5-oxathiaphosphinane
CID 89445994
4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide
CID 89446410
4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
4-ethynyl-1,3-dithiolan-2-one
CID 88889527
5-ethynyl-2-sulfanylideneoxadithiolane
CID 89445756

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1,1-bis(sulfanylidene)dithiolane?
The IUPAC name of 3-ethynyl-1,1-bis(sulfanylidene)dithiolane (CID 88889689) is 3-ethynyl-1,1-bis(sulfanylidene)dithiolane.
What is the SMILES notation for 3-ethynyl-1,1-bis(sulfanylidene)dithiolane?
The canonical SMILES for 3-ethynyl-1,1-bis(sulfanylidene)dithiolane is C#CC1CCS(=S)(=S)S1.
What is the InChIKey of 3-ethynyl-1,1-bis(sulfanylidene)dithiolane?
The InChIKey is UTAPYKSHHNTABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S4/c1-2-5-3-4-9(6,7)8-5/h1,5H,3-4H2.
What are the key properties of 3-ethynyl-1,1-bis(sulfanylidene)dithiolane?
3-ethynyl-1,1-bis(sulfanylidene)dithiolane has a molecular weight of 194.37 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1,1-bis(sulfanylidene)dithiolane is sourced from PubChem (CID 88889689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).