1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate

C12H16ClNO6S — CID 3066680

IUPAC1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate
SMILESO=C1CCC(=O)N1CC#CC[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H16NO2S.ClHO4/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16;2-1(3,4)5/h3-10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyDVRWHJLBKOCOIA-UHFFFAOYSA-M
MW337.78 g/mol
LogP-4.21
Rot. Bonds2

About 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate

1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate (PubChem CID 3066680) has the molecular formula C12H16ClNO6S and a molecular weight of 337.78 g/mol. Its IUPAC name is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate.

Molecular Properties

Compound Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate
PubChem CID3066680
Molecular FormulaC12H16ClNO6S
Molecular Weight337.78 g/mol
Exact Mass337.04
IUPAC Name1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate
SMILESO=C1CCC(=O)N1CC#CC[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H16NO2S.ClHO4/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16;2-1(3,4)5/h3-10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyDVRWHJLBKOCOIA-UHFFFAOYSA-M
XLogP-4.21
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 5-4.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate?
The IUPAC name of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate (CID 3066680) is 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate.
What is the SMILES notation for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate?
The canonical SMILES for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate is O=C1CCC(=O)N1CC#CC[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate?
The InChIKey is DVRWHJLBKOCOIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO2S.ClHO4/c14-11-5-6-12(15)13(11)7-1-2-8-16-9-3-4-10-16;2-1(3,4)5/h3-10H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate?
1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate has a molecular weight of 337.78 g/mol, XLogP of -4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione perchlorate is sourced from PubChem (CID 3066680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).