(2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide

C4H4O3S — CID 126687555

IUPAC(2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1CO[S@](=O)O1
InChIInChI=1S/C4H4O3S/c1-2-4-3-6-8(5)7-4/h1,4H,3H2/t4?,8-/m0/s1
InChIKeyBEBWHMIWDCDIOV-FZSOOXKGSA-N
MW132.14 g/mol
LogP-0.39
Rot. Bonds

About (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide

(2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 126687555) has the molecular formula C4H4O3S and a molecular weight of 132.14 g/mol. Its IUPAC name is (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name(2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide
PubChem CID126687555
Molecular FormulaC4H4O3S
Molecular Weight132.14 g/mol
Exact Mass131.99
IUPAC Name(2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1CO[S@](=O)O1
InChIInChI=1S/C4H4O3S/c1-2-4-3-6-8(5)7-4/h1,4H,3H2/t4?,8-/m0/s1
InChIKeyBEBWHMIWDCDIOV-FZSOOXKGSA-N
XLogP-0.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide (CID 126687555) is (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide is C#CC1CO[S@](=O)O1.
What is the InChIKey of (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is BEBWHMIWDCDIOV-FZSOOXKGSA-N. The full InChI is InChI=1S/C4H4O3S/c1-2-4-3-6-8(5)7-4/h1,4H,3H2/t4?,8-/m0/s1.
What are the key properties of (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide?
(2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 132.14 g/mol, XLogP of -0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethynyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 126687555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).