4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide

C5H6O3S — CID 89445819

IUPAC4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide
SMILESCC#CC1COS(=O)O1
InChIInChI=1S/C5H6O3S/c1-2-3-5-4-7-9(6)8-5/h5H,4H2,1H3
InChIKeyNLILJZDUSUHIBA-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.00
Rot. Bonds

About 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide

4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 89445819) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide
PubChem CID89445819
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide
SMILESCC#CC1COS(=O)O1
InChIInChI=1S/C5H6O3S/c1-2-3-5-4-7-9(6)8-5/h5H,4H2,1H3
InChIKeyNLILJZDUSUHIBA-UHFFFAOYSA-N
XLogP0.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.00
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 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide (CID 89445819) is 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide is CC#CC1COS(=O)O1.
What is the InChIKey of 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is NLILJZDUSUHIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-2-3-5-4-7-9(6)8-5/h5H,4H2,1H3.
What are the key properties of 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide?
4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 146.17 g/mol, XLogP of 0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-ynyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 89445819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).