4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide

C3H5FO4S2 — CID 163421589

IUPAC4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide
SMILESC=S1(=O)OS(=O)(=O)CC1F
InChIInChI=1S/C3H5FO4S2/c1-9(5)3(4)2-10(6,7)8-9/h3H,1-2H2
InChIKeyWITPRNGATUOTFU-UHFFFAOYSA-N
MW188.20 g/mol
LogP-0.73
Rot. Bonds

About 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide

4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide (PubChem CID 163421589) has the molecular formula C3H5FO4S2 and a molecular weight of 188.20 g/mol. Its IUPAC name is 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide.

Molecular Properties

Compound Name4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide
PubChem CID163421589
Molecular FormulaC3H5FO4S2
Molecular Weight188.20 g/mol
Exact Mass187.96
IUPAC Name4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide
SMILESC=S1(=O)OS(=O)(=O)CC1F
InChIInChI=1S/C3H5FO4S2/c1-9(5)3(4)2-10(6,7)8-9/h3H,1-2H2
InChIKeyWITPRNGATUOTFU-UHFFFAOYSA-N
XLogP-0.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-4-fluorooxathiolane 2,2-dioxide
CID 88889801
3-fluoro-6-methylidene-1,2,6-oxadithiane 2,2,6-trioxide;4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide;3-fluoro-6-methyloxathiane 2,2-dioxide;5-fluoro-6-methyloxathiane 2,2-dioxide;4-fluorothiane 1,1-dioxide;3,3,4,4,5,5-hexafluoro-6-methylidene-1,2,6-oxadithiane 2,2,6-trioxide;6-methylidene-1,2,6-oxadithiane 2,2,6-trioxide;5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide;6-methyloxathiane 2,2-dioxide;3,3,4,4-tetrafluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide
CID 163421588
6-fluorooxathiepane 2,2-dioxide
CID 89251329
5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
CID 89251546
3-fluorooxathiepane 2,2-dioxide
CID 89251516
4,9-difluoro-1,3,6-trioxa-2λ6,7λ6-dithiaspiro[4.4]nonane 2,2,7,7-tetraoxide
CID 130334798
3,6-difluoro-1,4,2,5-dioxadithiane 2,2,5,5-tetraoxide
CID 86065882
(1R,2R,6R,7R,8S,11S)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 98163641
(1S,2S,6R,7S,8R,11R)-4λ6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 124780085
(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
CID 155217737
1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide;4-fluoro-1,3-dioxolan-2-one
CID 175563848
(4S)-1,4,6,9-tetrafluoro-2,7-dioxa-3λ6,8λ6-dithiaspiro[4.4]nonane 3,3,8,8-tetraoxide
CID 130351250

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide?
The IUPAC name of 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide (CID 163421589) is 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide.
What is the SMILES notation for 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide?
The canonical SMILES for 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide is C=S1(=O)OS(=O)(=O)CC1F.
What is the InChIKey of 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide?
The InChIKey is WITPRNGATUOTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5FO4S2/c1-9(5)3(4)2-10(6,7)8-9/h3H,1-2H2.
What are the key properties of 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide?
4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide has a molecular weight of 188.20 g/mol, XLogP of -0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide is sourced from PubChem (CID 163421589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).