5-ethynyl-4-methyltrithiane 2,2-dioxide

C6H8O2S3 — CID 88889625

IUPAC5-ethynyl-4-methyltrithiane 2,2-dioxide
SMILESC#CC1CSS(=O)(=O)SC1C
InChIInChI=1S/C6H8O2S3/c1-3-6-4-9-11(7,8)10-5(6)2/h1,5-6H,4H2,2H3
InChIKeyHKDIFRDDWHRTCY-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.35
Rot. Bonds

About 5-ethynyl-4-methyltrithiane 2,2-dioxide

5-ethynyl-4-methyltrithiane 2,2-dioxide (PubChem CID 88889625) has the molecular formula C6H8O2S3 and a molecular weight of 208.33 g/mol. Its IUPAC name is 5-ethynyl-4-methyltrithiane 2,2-dioxide.

Molecular Properties

Compound Name5-ethynyl-4-methyltrithiane 2,2-dioxide
PubChem CID88889625
Molecular FormulaC6H8O2S3
Molecular Weight208.33 g/mol
Exact Mass207.97
IUPAC Name5-ethynyl-4-methyltrithiane 2,2-dioxide
SMILESC#CC1CSS(=O)(=O)SC1C
InChIInChI=1S/C6H8O2S3/c1-3-6-4-9-11(7,8)10-5(6)2/h1,5-6H,4H2,2H3
InChIKeyHKDIFRDDWHRTCY-UHFFFAOYSA-N
XLogP1.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
5-Ethynyldithiane 1,1-dioxide
CID 88889671
5-Ethynyl-4,4-dimethyltrithiane 2-oxide
CID 88889753
5-Ethynyl-4,4-dimethyltrithiane 2,2-dioxide
CID 89441992
4-Ethynyldithiane 1,1-dioxide
CID 89446043
4-Ethynyl-5-methyldithiane 1,1-dioxide
CID 89446079
5-Ethynyl-4,5-dimethyltrithiane 2,2-dioxide
CID 89446099
5-Ethynyl-4-methyltrithiane 2-oxide
CID 89446225
5-Ethynyl-4,6-dimethyltrithiane 2,2-dioxide
CID 89446334
(5R)-4-ethynyl-5-methyldithiane 1,1-dioxide
CID 117791605

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-methyltrithiane 2,2-dioxide?
The IUPAC name of 5-ethynyl-4-methyltrithiane 2,2-dioxide (CID 88889625) is 5-ethynyl-4-methyltrithiane 2,2-dioxide.
What is the SMILES notation for 5-ethynyl-4-methyltrithiane 2,2-dioxide?
The canonical SMILES for 5-ethynyl-4-methyltrithiane 2,2-dioxide is C#CC1CSS(=O)(=O)SC1C.
What is the InChIKey of 5-ethynyl-4-methyltrithiane 2,2-dioxide?
The InChIKey is HKDIFRDDWHRTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S3/c1-3-6-4-9-11(7,8)10-5(6)2/h1,5-6H,4H2,2H3.
What are the key properties of 5-ethynyl-4-methyltrithiane 2,2-dioxide?
5-ethynyl-4-methyltrithiane 2,2-dioxide has a molecular weight of 208.33 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-methyltrithiane 2,2-dioxide is sourced from PubChem (CID 88889625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).