methanethiol;trifluoromethanesulfonic acid

C2H5F3O3S2 — CID 171923949

IUPACmethanethiol;trifluoromethanesulfonic acid
SMILESCS.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/CHF3O3S.CH4S/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);2H,1H3
InChIKeyBMBXCBKLUFYUIG-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.94
Rot. Bonds

About methanethiol;trifluoromethanesulfonic acid

methanethiol;trifluoromethanesulfonic acid (PubChem CID 171923949) has the molecular formula C2H5F3O3S2 and a molecular weight of 198.19 g/mol. Its IUPAC name is methanethiol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namemethanethiol;trifluoromethanesulfonic acid
PubChem CID171923949
Molecular FormulaC2H5F3O3S2
Molecular Weight198.19 g/mol
Exact Mass197.96
IUPAC Namemethanethiol;trifluoromethanesulfonic acid
SMILESCS.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/CHF3O3S.CH4S/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);2H,1H3
InChIKeyBMBXCBKLUFYUIG-UHFFFAOYSA-N
XLogP0.94
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

iodomethane;trifluoromethanesulfonic acid
CID 87959782
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
platinum;trifluoromethanesulfonic acid
CID 87655055
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;zinc
CID 45051803
disulfanylmethane;trifluoromethanesulfonic acid
CID 171924126
CID 160972181
CID 160972181
bis(trifluoromethanesulfonic acid);zinc;hydrate
CID 175736701
azane;osmium;tris(trifluoromethanesulfonic acid)
CID 85298772
strontium;hydride;trifluoromethanesulfonic acid
CID 173218356
hafnium;trifluoromethanesulfonic acid;hydrate
CID 174756468

Frequently Asked Questions

What is the IUPAC name of methanethiol;trifluoromethanesulfonic acid?
The IUPAC name of methanethiol;trifluoromethanesulfonic acid (CID 171923949) is methanethiol;trifluoromethanesulfonic acid.
What is the SMILES notation for methanethiol;trifluoromethanesulfonic acid?
The canonical SMILES for methanethiol;trifluoromethanesulfonic acid is CS.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of methanethiol;trifluoromethanesulfonic acid?
The InChIKey is BMBXCBKLUFYUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/CHF3O3S.CH4S/c2-1(3,4)8(5,6)7;1-2/h(H,5,6,7);2H,1H3.
What are the key properties of methanethiol;trifluoromethanesulfonic acid?
methanethiol;trifluoromethanesulfonic acid has a molecular weight of 198.19 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;trifluoromethanesulfonic acid is sourced from PubChem (CID 171923949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).