4-ethynyl-2,2-bis(sulfanylidene)trithiane

C5H6S5 — CID 89445885

IUPAC4-ethynyl-2,2-bis(sulfanylidene)trithiane
SMILESC#CC1CCSS(=S)(=S)S1
InChIInChI=1S/C5H6S5/c1-2-5-3-4-8-10(6,7)9-5/h1,5H,3-4H2
InChIKeyGNRNVVPABZYMPO-UHFFFAOYSA-N
MW226.44 g/mol
LogP1.77
Rot. Bonds

About 4-ethynyl-2,2-bis(sulfanylidene)trithiane

4-ethynyl-2,2-bis(sulfanylidene)trithiane (PubChem CID 89445885) has the molecular formula C5H6S5 and a molecular weight of 226.44 g/mol. Its IUPAC name is 4-ethynyl-2,2-bis(sulfanylidene)trithiane.

Molecular Properties

Compound Name4-ethynyl-2,2-bis(sulfanylidene)trithiane
PubChem CID89445885
Molecular FormulaC5H6S5
Molecular Weight226.44 g/mol
Exact Mass225.91
IUPAC Name4-ethynyl-2,2-bis(sulfanylidene)trithiane
SMILESC#CC1CCSS(=S)(=S)S1
InChIInChI=1S/C5H6S5/c1-2-5-3-4-8-10(6,7)9-5/h1,5H,3-4H2
InChIKeyGNRNVVPABZYMPO-UHFFFAOYSA-N
XLogP1.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-ethynyl-2,2-bis(sulfanylidene)trithiane?
The IUPAC name of 4-ethynyl-2,2-bis(sulfanylidene)trithiane (CID 89445885) is 4-ethynyl-2,2-bis(sulfanylidene)trithiane.
What is the SMILES notation for 4-ethynyl-2,2-bis(sulfanylidene)trithiane?
The canonical SMILES for 4-ethynyl-2,2-bis(sulfanylidene)trithiane is C#CC1CCSS(=S)(=S)S1.
What is the InChIKey of 4-ethynyl-2,2-bis(sulfanylidene)trithiane?
The InChIKey is GNRNVVPABZYMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S5/c1-2-5-3-4-8-10(6,7)9-5/h1,5H,3-4H2.
What are the key properties of 4-ethynyl-2,2-bis(sulfanylidene)trithiane?
4-ethynyl-2,2-bis(sulfanylidene)trithiane has a molecular weight of 226.44 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,2-bis(sulfanylidene)trithiane is sourced from PubChem (CID 89445885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).