4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione

C5H2F6O2S — CID 178069857

IUPAC4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione
SMILESFC(F)(F)C1(C(F)(F)F)COC(=S)O1
InChIInChI=1S/C5H2F6O2S/c6-4(7,8)3(5(9,10)11)1-12-2(14)13-3/h1H2
InChIKeyJCKUJJPODSQJLG-UHFFFAOYSA-N
MW240.12 g/mol
LogP2.18
Rot. Bonds

About 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione

4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione (PubChem CID 178069857) has the molecular formula C5H2F6O2S and a molecular weight of 240.12 g/mol. Its IUPAC name is 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione.

Molecular Properties

Compound Name4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione
PubChem CID178069857
Molecular FormulaC5H2F6O2S
Molecular Weight240.12 g/mol
Exact Mass239.97
IUPAC Name4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione
SMILESFC(F)(F)C1(C(F)(F)F)COC(=S)O1
InChIInChI=1S/C5H2F6O2S/c6-4(7,8)3(5(9,10)11)1-12-2(14)13-3/h1H2
InChIKeyJCKUJJPODSQJLG-UHFFFAOYSA-N
XLogP2.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.12
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione?
The IUPAC name of 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione (CID 178069857) is 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione.
What is the SMILES notation for 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione?
The canonical SMILES for 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione is FC(F)(F)C1(C(F)(F)F)COC(=S)O1.
What is the InChIKey of 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione?
The InChIKey is JCKUJJPODSQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6O2S/c6-4(7,8)3(5(9,10)11)1-12-2(14)13-3/h1H2.
What are the key properties of 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione?
4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione has a molecular weight of 240.12 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethyl)-1,3-dioxolane-2-thione is sourced from PubChem (CID 178069857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).