(4R)-5-ethynyl-4-methyltrithiane 2-oxide

C6H8OS3 — CID 88889624

IUPAC(4R)-5-ethynyl-4-methyltrithiane 2-oxide
SMILESC#CC1CSS(=O)S[C@@H]1C
InChIInChI=1S/C6H8OS3/c1-3-6-4-8-10(7)9-5(6)2/h1,5-6H,4H2,2H3/t5-,6?,10?/m1/s1
InChIKeyLMDPMKDQVJJSER-JLBLIVDLSA-N
MW192.33 g/mol
LogP1.68
Rot. Bonds

About (4R)-5-ethynyl-4-methyltrithiane 2-oxide

(4R)-5-ethynyl-4-methyltrithiane 2-oxide (PubChem CID 88889624) has the molecular formula C6H8OS3 and a molecular weight of 192.33 g/mol. Its IUPAC name is (4R)-5-ethynyl-4-methyltrithiane 2-oxide.

Molecular Properties

Compound Name(4R)-5-ethynyl-4-methyltrithiane 2-oxide
PubChem CID88889624
Molecular FormulaC6H8OS3
Molecular Weight192.33 g/mol
Exact Mass191.97
IUPAC Name(4R)-5-ethynyl-4-methyltrithiane 2-oxide
SMILESC#CC1CSS(=O)S[C@@H]1C
InChIInChI=1S/C6H8OS3/c1-3-6-4-8-10(7)9-5(6)2/h1,5-6H,4H2,2H3/t5-,6?,10?/m1/s1
InChIKeyLMDPMKDQVJJSER-JLBLIVDLSA-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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Related Compounds

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-2-methyl-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 88889639
4-Ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889641
5-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,2lambda5-thiaphosphinane
CID 88889657
5-Ethynyl-2-methylsulfanyl-2-sulfanylidene-1,3,2lambda5-dithiaphosphinane
CID 88889659
5-Ethynyl-4,4-dimethyltrithiane 2-oxide
CID 88889753
5-Ethynyl-4,5-dimethyltrithiane 2-oxide
CID 88889793
5-Ethynyl-1-sulfanylidenedithiane 1-oxide
CID 88889816
4-Ethynyldithiane 1-oxide
CID 88889866
5-Ethynyl-5-methyltrithiane 2-oxide
CID 88889876

Frequently Asked Questions

What is the IUPAC name of (4R)-5-ethynyl-4-methyltrithiane 2-oxide?
The IUPAC name of (4R)-5-ethynyl-4-methyltrithiane 2-oxide (CID 88889624) is (4R)-5-ethynyl-4-methyltrithiane 2-oxide.
What is the SMILES notation for (4R)-5-ethynyl-4-methyltrithiane 2-oxide?
The canonical SMILES for (4R)-5-ethynyl-4-methyltrithiane 2-oxide is C#CC1CSS(=O)S[C@@H]1C.
What is the InChIKey of (4R)-5-ethynyl-4-methyltrithiane 2-oxide?
The InChIKey is LMDPMKDQVJJSER-JLBLIVDLSA-N. The full InChI is InChI=1S/C6H8OS3/c1-3-6-4-8-10(7)9-5(6)2/h1,5-6H,4H2,2H3/t5-,6?,10?/m1/s1.
What are the key properties of (4R)-5-ethynyl-4-methyltrithiane 2-oxide?
(4R)-5-ethynyl-4-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 (4R)-5-ethynyl-4-methyltrithiane 2-oxide is sourced from PubChem (CID 88889624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).