but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

C46H56O36S6 — CID 158494467

About but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate

but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 158494467) has the molecular formula C46H56O36S6 and a molecular weight of 1377.32 g/mol. Its IUPAC name is but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

• Compound Name: but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
• PubChem CID: 158494467
• Molecular Formula: C46H56O36S6
• Molecular Weight: 1377.32 g/mol
• Exact Mass: 1376.09
• IUPAC Name: but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
• SMILES: C#CC(C)(C)OC(=O)C1COS(=O)(=O)O1.C#CC(C)OC(=O)C1COS(=O)(=O)O1.C#CCC(C)OC(=O)C1COS(=O)(=O)O1.C#CCCCOC(=O)C1COS(=O)(=O)O1.C#CCCOC(=O)C1COS(=O)(=O)O1.CC#CC(C)OC(=O)C1COS(=O)(=O)O1
• InChI: InChI=1S/4C8H10O6S.2C7H8O6S/c1-4-8(2,3)13-7(9)6-5-12-15(10,11)14-6;2*1-3-4-6(2)13-8(9)7-5-12-15(10,11)14-7;1-2-3-4-5-12-8(9)7-6-13-15(10,11)14-7;1-3-5(2)12-7(8)6-4-11-14(9,10)13-6;1-2-3-4-11-7(8)6-5-12-14(9,10)13-6/h1,6H,5H2,2-3H3;6-7H,5H2,1-2H3;1,6-7H,4-5H2,2H3;1,7H,3-6H2;1,5-6H,4H2,2H3;1,6H,3-5H2
• InChIKey: HJCJHIUEYUBCGK-UHFFFAOYSA-N
• XLogP: -3.17
• TPSA: 473.40 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1377.32
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?

The IUPAC name of but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate (CID 158494467) is but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate.

What is the SMILES notation for but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?

The canonical SMILES for but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is C#CC(C)(C)OC(=O)C1COS(=O)(=O)O1.C#CC(C)OC(=O)C1COS(=O)(=O)O1.C#CCC(C)OC(=O)C1COS(=O)(=O)O1.C#CCCCOC(=O)C1COS(=O)(=O)O1.C#CCCOC(=O)C1COS(=O)(=O)O1.CC#CC(C)OC(=O)C1COS(=O)(=O)O1.

What is the InChIKey of but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?

The InChIKey is HJCJHIUEYUBCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H10O6S.2C7H8O6S/c1-4-8(2,3)13-7(9)6-5-12-15(10,11)14-6;2*1-3-4-6(2)13-8(9)7-5-12-15(10,11)14-7;1-2-3-4-5-12-8(9)7-6-13-15(10,11)14-7;1-3-5(2)12-7(8)6-4-11-14(9,10)13-6;1-2-3-4-11-7(8)6-5-12-14(9,10)13-6/h1,6H,5H2,2-3H3;6-7H,5H2,1-2H3;1,6-7H,4-5H2,2H3;1,7H,3-6H2;1,5-6H,4H2,2H3;1,6H,3-5H2.

What are the key properties of but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate?

but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 1377.32 g/mol, XLogP of -3.17, 16 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;but-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;2-methylbut-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-3-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-ynyl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate;pent-4-yn-2-yl 2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 158494467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).