5-ethynyl-1-sulfanylidenedithiane

C6H8S3 — CID 89442005

IUPAC5-ethynyl-1-sulfanylidenedithiane
SMILESC#CC1CCSS(=S)C1
InChIInChI=1S/C6H8S3/c1-2-6-3-4-8-9(7)5-6/h1,6H,3-5H2
InChIKeyXDMUWQNUABSAOE-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.37
Rot. Bonds

About 5-ethynyl-1-sulfanylidenedithiane

5-ethynyl-1-sulfanylidenedithiane (PubChem CID 89442005) has the molecular formula C6H8S3 and a molecular weight of 176.33 g/mol. Its IUPAC name is 5-ethynyl-1-sulfanylidenedithiane.

Molecular Properties

Compound Name5-ethynyl-1-sulfanylidenedithiane
PubChem CID89442005
Molecular FormulaC6H8S3
Molecular Weight176.33 g/mol
Exact Mass175.98
IUPAC Name5-ethynyl-1-sulfanylidenedithiane
SMILESC#CC1CCSS(=S)C1
InChIInChI=1S/C6H8S3/c1-2-6-3-4-8-9(7)5-6/h1,6H,3-5H2
InChIKeyXDMUWQNUABSAOE-UHFFFAOYSA-N
XLogP1.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.37
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

(4R)-5-ethynyl-4-methyltrithiane 2-oxide
CID 88889624
4-Ethynyl-1-sulfanylidenedithiane
CID 88889638
4-Ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889641
5-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889657
5-Ethynyl-4,4-dimethyltrithiane 2-oxide
CID 88889753
5-Ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
4-Ethynyldithiane 1-oxide
CID 88889866
5-Ethynyltrithiane 2-oxide
CID 88889916
4-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88890006
5-Ethynyl-2-sulfanylidenethiaphosphinan-2-ium
CID 89441952
5-Ethynyl-1,1-bis(sulfanylidene)dithiane
CID 89442006
4-Ethynyl-2-sulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 89442281

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-sulfanylidenedithiane?
The IUPAC name of 5-ethynyl-1-sulfanylidenedithiane (CID 89442005) is 5-ethynyl-1-sulfanylidenedithiane.
What is the SMILES notation for 5-ethynyl-1-sulfanylidenedithiane?
The canonical SMILES for 5-ethynyl-1-sulfanylidenedithiane is C#CC1CCSS(=S)C1.
What is the InChIKey of 5-ethynyl-1-sulfanylidenedithiane?
The InChIKey is XDMUWQNUABSAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8S3/c1-2-6-3-4-8-9(7)5-6/h1,6H,3-5H2.
What are the key properties of 5-ethynyl-1-sulfanylidenedithiane?
5-ethynyl-1-sulfanylidenedithiane has a molecular weight of 176.33 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-sulfanylidenedithiane is sourced from PubChem (CID 89442005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).