4-prop-1-ynyl-1,3-oxathiolane

C6H8OS — CID 67192431

IUPAC4-prop-1-ynyl-1,3-oxathiolane
SMILESCC#CC1COCS1
InChIInChI=1S/C6H8OS/c1-2-3-6-4-7-5-8-6/h6H,4-5H2,1H3
InChIKeyZRTRXPLAQYJLHR-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.10
Rot. Bonds

About 4-prop-1-ynyl-1,3-oxathiolane

4-prop-1-ynyl-1,3-oxathiolane (PubChem CID 67192431) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is 4-prop-1-ynyl-1,3-oxathiolane.

Molecular Properties

Compound Name4-prop-1-ynyl-1,3-oxathiolane
PubChem CID67192431
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Name4-prop-1-ynyl-1,3-oxathiolane
SMILESCC#CC1COCS1
InChIInChI=1S/C6H8OS/c1-2-3-6-4-7-5-8-6/h6H,4-5H2,1H3
InChIKeyZRTRXPLAQYJLHR-UHFFFAOYSA-N
XLogP1.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-oxathiolane?
The IUPAC name of 4-prop-1-ynyl-1,3-oxathiolane (CID 67192431) is 4-prop-1-ynyl-1,3-oxathiolane.
What is the SMILES notation for 4-prop-1-ynyl-1,3-oxathiolane?
The canonical SMILES for 4-prop-1-ynyl-1,3-oxathiolane is CC#CC1COCS1.
What is the InChIKey of 4-prop-1-ynyl-1,3-oxathiolane?
The InChIKey is ZRTRXPLAQYJLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-2-3-6-4-7-5-8-6/h6H,4-5H2,1H3.
What are the key properties of 4-prop-1-ynyl-1,3-oxathiolane?
4-prop-1-ynyl-1,3-oxathiolane has a molecular weight of 128.20 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-ynyl-1,3-oxathiolane is sourced from PubChem (CID 67192431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).