5-ethynyl-5-methyltrithiane 2-oxide

C6H8OS3 — CID 88889876

IUPAC5-ethynyl-5-methyltrithiane 2-oxide
SMILESC#CC1(C)CSS(=O)SC1
InChIInChI=1S/C6H8OS3/c1-3-6(2)4-8-10(7)9-5-6/h1H,4-5H2,2H3
InChIKeyPRTJRFWVUFIJNA-UHFFFAOYSA-N
MW192.33 g/mol
LogP1.68
Rot. Bonds

About 5-ethynyl-5-methyltrithiane 2-oxide

5-ethynyl-5-methyltrithiane 2-oxide (PubChem CID 88889876) has the molecular formula C6H8OS3 and a molecular weight of 192.33 g/mol. Its IUPAC name is 5-ethynyl-5-methyltrithiane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-5-methyltrithiane 2-oxide
PubChem CID88889876
Molecular FormulaC6H8OS3
Molecular Weight192.33 g/mol
Exact Mass191.97
IUPAC Name5-ethynyl-5-methyltrithiane 2-oxide
SMILESC#CC1(C)CSS(=O)SC1
InChIInChI=1S/C6H8OS3/c1-3-6(2)4-8-10(7)9-5-6/h1H,4-5H2,2H3
InChIKeyPRTJRFWVUFIJNA-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
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 5-ethynyl-5-methyltrithiane 2-oxide?
The IUPAC name of 5-ethynyl-5-methyltrithiane 2-oxide (CID 88889876) is 5-ethynyl-5-methyltrithiane 2-oxide.
What is the SMILES notation for 5-ethynyl-5-methyltrithiane 2-oxide?
The canonical SMILES for 5-ethynyl-5-methyltrithiane 2-oxide is C#CC1(C)CSS(=O)SC1.
What is the InChIKey of 5-ethynyl-5-methyltrithiane 2-oxide?
The InChIKey is PRTJRFWVUFIJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS3/c1-3-6(2)4-8-10(7)9-5-6/h1H,4-5H2,2H3.
What are the key properties of 5-ethynyl-5-methyltrithiane 2-oxide?
5-ethynyl-5-methyltrithiane 2-oxide has a molecular weight of 192.33 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-5-methyltrithiane 2-oxide is sourced from PubChem (CID 88889876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).