5-ethynyl-1-sulfanylidenedithiane 1-oxide

C6H8OS3 — CID 88889816

IUPAC5-ethynyl-1-sulfanylidenedithiane 1-oxide
SMILESC#CC1CCSS(=O)(=S)C1
InChIInChI=1S/C6H8OS3/c1-2-6-3-4-9-10(7,8)5-6/h1,6H,3-5H2
InChIKeyUJJBSTIAQVNWPG-UHFFFAOYSA-N
MW192.33 g/mol
LogP1.03
Rot. Bonds

About 5-ethynyl-1-sulfanylidenedithiane 1-oxide

5-ethynyl-1-sulfanylidenedithiane 1-oxide (PubChem CID 88889816) has the molecular formula C6H8OS3 and a molecular weight of 192.33 g/mol. Its IUPAC name is 5-ethynyl-1-sulfanylidenedithiane 1-oxide.

Molecular Properties

Compound Name5-ethynyl-1-sulfanylidenedithiane 1-oxide
PubChem CID88889816
Molecular FormulaC6H8OS3
Molecular Weight192.33 g/mol
Exact Mass191.97
IUPAC Name5-ethynyl-1-sulfanylidenedithiane 1-oxide
SMILESC#CC1CCSS(=O)(=S)C1
InChIInChI=1S/C6H8OS3/c1-2-6-3-4-9-10(7,8)5-6/h1,6H,3-5H2
InChIKeyUJJBSTIAQVNWPG-UHFFFAOYSA-N
XLogP1.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 51.03
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-1,1-bis(sulfanylidene)dithiane
CID 89442006
4-ethynyl-2-methyl-1-sulfanylidene-1,2-thiazolidine 1-oxide
CID 89442160
5-ethynyl-2-methylthiazinane 1,1-dioxide
CID 89442289
4-ethynyl-2-methyl-1-sulfanylidenethiazinane 1-oxide
CID 88889632
trans-(1R,3R)-1,3-diethynylcyclohexane
CID 45079190
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
CID 89446131
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
3-ethynylcyclohexane-1-carboxylic acid
CID 139914297
magnesium;ethynylcyclobutane;hydride;hydrobromide
CID 173220731
3-ethynyl-1,1-bis(sulfanylidene)dithiolane
CID 88889689
4-ethynyl-2,6-dimethyl-1,1-bis(sulfanylidene)-1,2,6-thiadiazinane
CID 89446157
4-ethynyl-5-methyldithiane 1,1-dioxide
CID 89446079

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-sulfanylidenedithiane 1-oxide?
The IUPAC name of 5-ethynyl-1-sulfanylidenedithiane 1-oxide (CID 88889816) is 5-ethynyl-1-sulfanylidenedithiane 1-oxide.
What is the SMILES notation for 5-ethynyl-1-sulfanylidenedithiane 1-oxide?
The canonical SMILES for 5-ethynyl-1-sulfanylidenedithiane 1-oxide is C#CC1CCSS(=O)(=S)C1.
What is the InChIKey of 5-ethynyl-1-sulfanylidenedithiane 1-oxide?
The InChIKey is UJJBSTIAQVNWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS3/c1-2-6-3-4-9-10(7,8)5-6/h1,6H,3-5H2.
What are the key properties of 5-ethynyl-1-sulfanylidenedithiane 1-oxide?
5-ethynyl-1-sulfanylidenedithiane 1-oxide has a molecular weight of 192.33 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-sulfanylidenedithiane 1-oxide is sourced from PubChem (CID 88889816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).