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

C6H8S4 — CID 89445882

IUPAC3-ethynyl-1,1-bis(sulfanylidene)dithiane
SMILESC#CC1CCCS(=S)(=S)S1
InChIInChI=1S/C6H8S4/c1-2-6-4-3-5-10(7,8)9-6/h1,6H,3-5H2
InChIKeyLMSYPDUBQDEGTH-UHFFFAOYSA-N
MW208.40 g/mol
LogP1.51
Rot. Bonds

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

3-ethynyl-1,1-bis(sulfanylidene)dithiane (PubChem CID 89445882) has the molecular formula C6H8S4 and a molecular weight of 208.40 g/mol. Its IUPAC name is 3-ethynyl-1,1-bis(sulfanylidene)dithiane.

Molecular Properties

Compound Name3-ethynyl-1,1-bis(sulfanylidene)dithiane
PubChem CID89445882
Molecular FormulaC6H8S4
Molecular Weight208.40 g/mol
Exact Mass207.95
IUPAC Name3-ethynyl-1,1-bis(sulfanylidene)dithiane
SMILESC#CC1CCCS(=S)(=S)S1
InChIInChI=1S/C6H8S4/c1-2-6-4-3-5-10(7,8)9-6/h1,6H,3-5H2
InChIKeyLMSYPDUBQDEGTH-UHFFFAOYSA-N
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.40
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1,1-bis(sulfanylidene)dithiane?
The IUPAC name of 3-ethynyl-1,1-bis(sulfanylidene)dithiane (CID 89445882) is 3-ethynyl-1,1-bis(sulfanylidene)dithiane.
What is the SMILES notation for 3-ethynyl-1,1-bis(sulfanylidene)dithiane?
The canonical SMILES for 3-ethynyl-1,1-bis(sulfanylidene)dithiane is C#CC1CCCS(=S)(=S)S1.
What is the InChIKey of 3-ethynyl-1,1-bis(sulfanylidene)dithiane?
The InChIKey is LMSYPDUBQDEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S4/c1-2-6-4-3-5-10(7,8)9-6/h1,6H,3-5H2.
What are the key properties of 3-ethynyl-1,1-bis(sulfanylidene)dithiane?
3-ethynyl-1,1-bis(sulfanylidene)dithiane has a molecular weight of 208.40 g/mol, XLogP of 1.51, 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)dithiane is sourced from PubChem (CID 89445882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).