5-ethynyl-4,4-dimethyltrithiane 2-oxide

C7H10OS3 — CID 88889753

IUPAC5-ethynyl-4,4-dimethyltrithiane 2-oxide
SMILESC#CC1CSS(=O)SC1(C)C
InChIInChI=1S/C7H10OS3/c1-4-6-5-9-11(8)10-7(6,2)3/h1,6H,5H2,2-3H3
InChIKeyKSANXXVJNUMTOP-UHFFFAOYSA-N
MW206.36 g/mol
LogP2.07
Rot. Bonds

About 5-ethynyl-4,4-dimethyltrithiane 2-oxide

5-ethynyl-4,4-dimethyltrithiane 2-oxide (PubChem CID 88889753) has the molecular formula C7H10OS3 and a molecular weight of 206.36 g/mol. Its IUPAC name is 5-ethynyl-4,4-dimethyltrithiane 2-oxide.

Molecular Properties

Compound Name5-ethynyl-4,4-dimethyltrithiane 2-oxide
PubChem CID88889753
Molecular FormulaC7H10OS3
Molecular Weight206.36 g/mol
Exact Mass205.99
IUPAC Name5-ethynyl-4,4-dimethyltrithiane 2-oxide
SMILESC#CC1CSS(=O)SC1(C)C
InChIInChI=1S/C7H10OS3/c1-4-6-5-9-11(8)10-7(6,2)3/h1,6H,5H2,2-3H3
InChIKeyKSANXXVJNUMTOP-UHFFFAOYSA-N
XLogP2.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.36
LogP ≤ 52.07
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

(4R)-5-ethynyl-4-methyltrithiane 2-oxide
CID 88889624
5-Ethynyl-4-methyltrithiane 2,2-dioxide
CID 88889625
4-Ethynyl-5-methyldithiane 1-oxide
CID 88889634
4-Ethynyl-1-sulfanylidenedithiane
CID 88889638
5-Ethynyl-4,5-dimethyltrithiane 2-oxide
CID 88889793
5-Ethynyl-5-methyltrithiane 2-oxide
CID 88889876
5-Ethynyl-4,4-dimethyltrithiane 2,2-dioxide
CID 89441992
5-Ethynyl-1-sulfanylidenedithiane
CID 89442005
5-Ethynyl-1,1-bis(sulfanylidene)dithiane
CID 89442006
5-Ethynyl-4-methyltrithiane 2-oxide
CID 89446225
4-Ethynyl-1,1-bis(sulfanylidene)dithiane
CID 89446346
5-Ethynyl-4,6-dimethyltrithiane 2-oxide
CID 89446446

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4,4-dimethyltrithiane 2-oxide?
The IUPAC name of 5-ethynyl-4,4-dimethyltrithiane 2-oxide (CID 88889753) is 5-ethynyl-4,4-dimethyltrithiane 2-oxide.
What is the SMILES notation for 5-ethynyl-4,4-dimethyltrithiane 2-oxide?
The canonical SMILES for 5-ethynyl-4,4-dimethyltrithiane 2-oxide is C#CC1CSS(=O)SC1(C)C.
What is the InChIKey of 5-ethynyl-4,4-dimethyltrithiane 2-oxide?
The InChIKey is KSANXXVJNUMTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS3/c1-4-6-5-9-11(8)10-7(6,2)3/h1,6H,5H2,2-3H3.
What are the key properties of 5-ethynyl-4,4-dimethyltrithiane 2-oxide?
5-ethynyl-4,4-dimethyltrithiane 2-oxide has a molecular weight of 206.36 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4,4-dimethyltrithiane 2-oxide is sourced from PubChem (CID 88889753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).