4-ethynyl-3,5-dimethyldithiane 1-oxide

C8H12OS2 — CID 89446335

IUPAC4-ethynyl-3,5-dimethyldithiane 1-oxide
SMILESC#CC1C(C)CS(=O)SC1C
InChIInChI=1S/C8H12OS2/c1-4-8-6(2)5-11(9)10-7(8)3/h1,6-8H,5H2,2-3H3
InChIKeyXMSYCJXUJVTDCH-UHFFFAOYSA-N
MW188.32 g/mol
LogP1.67
Rot. Bonds

About 4-ethynyl-3,5-dimethyldithiane 1-oxide

4-ethynyl-3,5-dimethyldithiane 1-oxide (PubChem CID 89446335) has the molecular formula C8H12OS2 and a molecular weight of 188.32 g/mol. Its IUPAC name is 4-ethynyl-3,5-dimethyldithiane 1-oxide.

Molecular Properties

Compound Name4-ethynyl-3,5-dimethyldithiane 1-oxide
PubChem CID89446335
Molecular FormulaC8H12OS2
Molecular Weight188.32 g/mol
Exact Mass188.03
IUPAC Name4-ethynyl-3,5-dimethyldithiane 1-oxide
SMILESC#CC1C(C)CS(=O)SC1C
InChIInChI=1S/C8H12OS2/c1-4-8-6(2)5-11(9)10-7(8)3/h1,6-8H,5H2,2-3H3
InChIKeyXMSYCJXUJVTDCH-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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Related Compounds

4-ethynyltrithiane 2-oxide
CID 88889797
(2R)-2-ethynylthiirane
CID 173467872
2-[3-(3-methylthiiran-2-yl)thiiran-2-yl]thiirane 1-oxide
CID 150079382
2-ethynyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran
CID 10942649
(2R,3S)-2,3-dimethylthietane
CID 162937178
(2R)-2,3-dimethylthietane
CID 130381786
4-ethynyl-3,3-dimethylthiolane 1-oxide
CID 89445769
3-ethynyl-2,3-dihydrothiophene 1-oxide
CID 88890039
4-ethynyl-5-methyldithiane 1,1-dioxide
CID 89446079
2-(4-ethynylcyclohexyl)-5-propan-2-yl-1,3-dithiane 1-oxide
CID 76505254
4,5-diethynyl-3-methoxy-2-methyl-6-methylsulfinyloxane
CID 59942026
(3S,4R,5S)-4-ethynyl-3,5-dimethyloxolan-2-one
CID 45079287

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3,5-dimethyldithiane 1-oxide?
The IUPAC name of 4-ethynyl-3,5-dimethyldithiane 1-oxide (CID 89446335) is 4-ethynyl-3,5-dimethyldithiane 1-oxide.
What is the SMILES notation for 4-ethynyl-3,5-dimethyldithiane 1-oxide?
The canonical SMILES for 4-ethynyl-3,5-dimethyldithiane 1-oxide is C#CC1C(C)CS(=O)SC1C.
What is the InChIKey of 4-ethynyl-3,5-dimethyldithiane 1-oxide?
The InChIKey is XMSYCJXUJVTDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS2/c1-4-8-6(2)5-11(9)10-7(8)3/h1,6-8H,5H2,2-3H3.
What are the key properties of 4-ethynyl-3,5-dimethyldithiane 1-oxide?
4-ethynyl-3,5-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-3,5-dimethyldithiane 1-oxide is sourced from PubChem (CID 89446335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).