4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one

C5HF7OS2 — CID 59435092

IUPAC4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one
SMILESO=C1SC(C(F)(F)F)C(F)(C(F)(F)F)S1
InChIInChI=1S/C5HF7OS2/c6-3(5(10,11)12)1(4(7,8)9)14-2(13)15-3/h1H
InChIKeyNYJWQMRXUGHSNI-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.75
Rot. Bonds

About 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one

4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one (PubChem CID 59435092) has the molecular formula C5HF7OS2 and a molecular weight of 274.18 g/mol. Its IUPAC name is 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one
PubChem CID59435092
Molecular FormulaC5HF7OS2
Molecular Weight274.18 g/mol
Exact Mass273.94
IUPAC Name4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one
SMILESO=C1SC(C(F)(F)F)C(F)(C(F)(F)F)S1
InChIInChI=1S/C5HF7OS2/c6-3(5(10,11)12)1(4(7,8)9)14-2(13)15-3/h1H
InChIKeyNYJWQMRXUGHSNI-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one?
The IUPAC name of 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one (CID 59435092) is 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one.
What is the SMILES notation for 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one?
The canonical SMILES for 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one is O=C1SC(C(F)(F)F)C(F)(C(F)(F)F)S1.
What is the InChIKey of 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one?
The InChIKey is NYJWQMRXUGHSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF7OS2/c6-3(5(10,11)12)1(4(7,8)9)14-2(13)15-3/h1H.
What are the key properties of 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one?
4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one has a molecular weight of 274.18 g/mol, XLogP of 3.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4,5-bis(trifluoromethyl)-1,3-dithiolan-2-one is sourced from PubChem (CID 59435092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).