4-ethynyl-5-methyldithiane 1,1-dioxide

C7H10O2S2 — CID 89446079

IUPAC4-ethynyl-5-methyldithiane 1,1-dioxide
SMILESC#CC1CSS(=O)(=O)CC1C
InChIInChI=1S/C7H10O2S2/c1-3-7-4-10-11(8,9)5-6(7)2/h1,6-7H,4-5H2,2H3
InChIKeyJYAINQWRHTZYSV-UHFFFAOYSA-N
MW190.29 g/mol
LogP0.95
Rot. Bonds

About 4-ethynyl-5-methyldithiane 1,1-dioxide

4-ethynyl-5-methyldithiane 1,1-dioxide (PubChem CID 89446079) has the molecular formula C7H10O2S2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-ethynyl-5-methyldithiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethynyl-5-methyldithiane 1,1-dioxide
PubChem CID89446079
Molecular FormulaC7H10O2S2
Molecular Weight190.29 g/mol
Exact Mass190.01
IUPAC Name4-ethynyl-5-methyldithiane 1,1-dioxide
SMILESC#CC1CSS(=O)(=O)CC1C
InChIInChI=1S/C7H10O2S2/c1-3-7-4-10-11(8,9)5-6(7)2/h1,6-7H,4-5H2,2H3
InChIKeyJYAINQWRHTZYSV-UHFFFAOYSA-N
XLogP0.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 50.95
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 4-ethynyl-5-methyldithiane 1,1-dioxide?
The IUPAC name of 4-ethynyl-5-methyldithiane 1,1-dioxide (CID 89446079) is 4-ethynyl-5-methyldithiane 1,1-dioxide.
What is the SMILES notation for 4-ethynyl-5-methyldithiane 1,1-dioxide?
The canonical SMILES for 4-ethynyl-5-methyldithiane 1,1-dioxide is C#CC1CSS(=O)(=O)CC1C.
What is the InChIKey of 4-ethynyl-5-methyldithiane 1,1-dioxide?
The InChIKey is JYAINQWRHTZYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S2/c1-3-7-4-10-11(8,9)5-6(7)2/h1,6-7H,4-5H2,2H3.
What are the key properties of 4-ethynyl-5-methyldithiane 1,1-dioxide?
4-ethynyl-5-methyldithiane 1,1-dioxide has a molecular weight of 190.29 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-methyldithiane 1,1-dioxide is sourced from PubChem (CID 89446079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).