4-ethynyl-4,5-dimethyldithiane 1-oxide

C8H12OS2 — CID 89441893

IUPAC4-ethynyl-4,5-dimethyldithiane 1-oxide
SMILESC#CC1(C)CSS(=O)CC1C
InChIInChI=1S/C8H12OS2/c1-4-8(3)6-10-11(9)5-7(8)2/h1,7H,5-6H2,2-3H3
InChIKeyJXEMZMHJKNIPMN-UHFFFAOYSA-N
MW188.32 g/mol
LogP1.67
Rot. Bonds

About 4-ethynyl-4,5-dimethyldithiane 1-oxide

4-ethynyl-4,5-dimethyldithiane 1-oxide (PubChem CID 89441893) has the molecular formula C8H12OS2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 4-ethynyl-4,5-dimethyldithiane 1-oxide.

Molecular Properties

Compound Name4-ethynyl-4,5-dimethyldithiane 1-oxide
PubChem CID89441893
Molecular FormulaC8H12OS2
Molecular Weight188.32 g/mol
Exact Mass188.03
IUPAC Name4-ethynyl-4,5-dimethyldithiane 1-oxide
SMILESC#CC1(C)CSS(=O)CC1C
InChIInChI=1S/C8H12OS2/c1-4-8(3)6-10-11(9)5-7(8)2/h1,7H,5-6H2,2-3H3
InChIKeyJXEMZMHJKNIPMN-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-4,5-dimethyldithiane 1-oxide?
The IUPAC name of 4-ethynyl-4,5-dimethyldithiane 1-oxide (CID 89441893) is 4-ethynyl-4,5-dimethyldithiane 1-oxide.
What is the SMILES notation for 4-ethynyl-4,5-dimethyldithiane 1-oxide?
The canonical SMILES for 4-ethynyl-4,5-dimethyldithiane 1-oxide is C#CC1(C)CSS(=O)CC1C.
What is the InChIKey of 4-ethynyl-4,5-dimethyldithiane 1-oxide?
The InChIKey is JXEMZMHJKNIPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS2/c1-4-8(3)6-10-11(9)5-7(8)2/h1,7H,5-6H2,2-3H3.
What are the key properties of 4-ethynyl-4,5-dimethyldithiane 1-oxide?
4-ethynyl-4,5-dimethyldithiane 1-oxide has a molecular weight of 188.32 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4,5-dimethyldithiane 1-oxide is sourced from PubChem (CID 89441893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).