1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate

C10H17F3O3S2 — CID 87981396

IUPAC1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCC(C)=CC[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17S.CHF3O3S/c1-9(2)5-8-10-6-3-4-7-10;2-1(3,4)8(5,6)7/h5H,3-4,6-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFSNLRXEENANLP-UHFFFAOYSA-M
MW306.37 g/mol
LogP2.42
Rot. Bonds2

About 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate

1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 87981396) has the molecular formula C10H17F3O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate
PubChem CID87981396
Molecular FormulaC10H17F3O3S2
Molecular Weight306.37 g/mol
Exact Mass306.06
IUPAC Name1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCC(C)=CC[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17S.CHF3O3S/c1-9(2)5-8-10-6-3-4-7-10;2-1(3,4)8(5,6)7/h5H,3-4,6-8H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFSNLRXEENANLP-UHFFFAOYSA-M
XLogP2.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate (CID 87981396) is 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate is CC(C)=CC[S+]1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is WFSNLRXEENANLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17S.CHF3O3S/c1-9(2)5-8-10-6-3-4-7-10;2-1(3,4)8(5,6)7/h5H,3-4,6-8H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate?
1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 306.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87981396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).