4-ethynyl-1,3-dithiolane-2-thione

C5H4S3 — CID 88889751

IUPAC4-ethynyl-1,3-dithiolane-2-thione
SMILESC#CC1CSC(=S)S1
InChIInChI=1S/C5H4S3/c1-2-4-3-7-5(6)8-4/h1,4H,3H2
InChIKeyCIWORHZDNJVOOB-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.75
Rot. Bonds

About 4-ethynyl-1,3-dithiolane-2-thione

4-ethynyl-1,3-dithiolane-2-thione (PubChem CID 88889751) has the molecular formula C5H4S3 and a molecular weight of 160.29 g/mol. Its IUPAC name is 4-ethynyl-1,3-dithiolane-2-thione.

Molecular Properties

Compound Name4-ethynyl-1,3-dithiolane-2-thione
PubChem CID88889751
Molecular FormulaC5H4S3
Molecular Weight160.29 g/mol
Exact Mass159.95
IUPAC Name4-ethynyl-1,3-dithiolane-2-thione
SMILESC#CC1CSC(=S)S1
InChIInChI=1S/C5H4S3/c1-2-4-3-7-5(6)8-4/h1,4H,3H2
InChIKeyCIWORHZDNJVOOB-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', '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-1,3-dithiolane-2-thione?
The IUPAC name of 4-ethynyl-1,3-dithiolane-2-thione (CID 88889751) is 4-ethynyl-1,3-dithiolane-2-thione.
What is the SMILES notation for 4-ethynyl-1,3-dithiolane-2-thione?
The canonical SMILES for 4-ethynyl-1,3-dithiolane-2-thione is C#CC1CSC(=S)S1.
What is the InChIKey of 4-ethynyl-1,3-dithiolane-2-thione?
The InChIKey is CIWORHZDNJVOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4S3/c1-2-4-3-7-5(6)8-4/h1,4H,3H2.
What are the key properties of 4-ethynyl-1,3-dithiolane-2-thione?
4-ethynyl-1,3-dithiolane-2-thione has a molecular weight of 160.29 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,3-dithiolane-2-thione is sourced from PubChem (CID 88889751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).