4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide

C5H4O4S — CID 88890053

IUPAC4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide
SMILESC#CC1C=COS(=O)(=O)O1
InChIInChI=1S/C5H4O4S/c1-2-5-3-4-8-10(6,7)9-5/h1,3-5H
InChIKeyYXLCIFBVDJLNJX-UHFFFAOYSA-N
MW160.15 g/mol
LogP-0.21
Rot. Bonds

About 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide

4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide (PubChem CID 88890053) has the molecular formula C5H4O4S and a molecular weight of 160.15 g/mol. Its IUPAC name is 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide.

Molecular Properties

Compound Name4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide
PubChem CID88890053
Molecular FormulaC5H4O4S
Molecular Weight160.15 g/mol
Exact Mass159.98
IUPAC Name4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide
SMILESC#CC1C=COS(=O)(=O)O1
InChIInChI=1S/C5H4O4S/c1-2-5-3-4-8-10(6,7)9-5/h1,3-5H
InChIKeyYXLCIFBVDJLNJX-UHFFFAOYSA-N
XLogP-0.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-4H-1,3,2-dioxathiine 2-oxide
CID 88890062
4-methyl-4H-1,3,2-dioxathiine 2,2-dioxide
CID 146263751

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide?
The IUPAC name of 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide (CID 88890053) is 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide.
What is the SMILES notation for 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide?
The canonical SMILES for 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide is C#CC1C=COS(=O)(=O)O1.
What is the InChIKey of 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide?
The InChIKey is YXLCIFBVDJLNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O4S/c1-2-5-3-4-8-10(6,7)9-5/h1,3-5H.
What are the key properties of 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide?
4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide has a molecular weight of 160.15 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4H-1,3,2-dioxathiine 2,2-dioxide is sourced from PubChem (CID 88890053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).