thiolan-1-ium;trifluoromethanesulfonate

C5H9F3O3S2 — CID 21257914

IUPACthiolan-1-ium;trifluoromethanesulfonate
SMILESC1CC[SH+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H8S.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7)
InChIKeyUWIVZLWKBOZJFG-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.65
Rot. Bonds

About thiolan-1-ium;trifluoromethanesulfonate

thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 21257914) has the molecular formula C5H9F3O3S2 and a molecular weight of 238.25 g/mol. Its IUPAC name is thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Namethiolan-1-ium;trifluoromethanesulfonate
PubChem CID21257914
Molecular FormulaC5H9F3O3S2
Molecular Weight238.25 g/mol
Exact Mass237.99
IUPAC Namethiolan-1-ium;trifluoromethanesulfonate
SMILESC1CC[SH+]C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C4H8S.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7)
InChIKeyUWIVZLWKBOZJFG-UHFFFAOYSA-N
XLogP0.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.65
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze thiolan-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-trifluoro-N-(thiolan-1-ylidene)methanesulfonamide
CID 177556872
1,1,1-trifluoro-N-(1-oxothiolan-1-ylidene)methanesulfonamide
CID 177855019
Thiophene, 3,3-difluorotetrahydro-, 1,1-dioxide
CID 11240618
(1-Methylthiolan-1-yl) trifluoromethanesulfonate
CID 15819660
Dibutylsulfanium;trifluoromethanesulfonate
CID 19356758
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;thiolan-1-ium
CID 22235141
2,2,4-Trifluorothiolane 1,1-dioxide
CID 59228904
2,2-Difluoro-1lambda~6~-thiolane-1,1-dione
CID 66729887
2,2,5-Trifluorothiolane 1,1-dioxide
CID 66730003
2,2,3-Trifluorothiolane 1,1-dioxide
CID 66730041
2,4,4-Trifluorothiolane 1,1-dioxide
CID 66730200
2,3,3-Trifluorothiolane 1,1-dioxide
CID 66730230

Frequently Asked Questions

What is the IUPAC name of thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of thiolan-1-ium;trifluoromethanesulfonate (CID 21257914) is thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for thiolan-1-ium;trifluoromethanesulfonate is C1CC[SH+]C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is UWIVZLWKBOZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S.CHF3O3S/c1-2-4-5-3-1;2-1(3,4)8(5,6)7/h1-4H2;(H,5,6,7).
What are the key properties of thiolan-1-ium;trifluoromethanesulfonate?
thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 238.25 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 21257914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).