O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate

C6H8F2O2S2 — CID 166163430

IUPACO-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1COCC1(F)F
InChIInChI=1S/C6H8F2O2S2/c1-12-5(11)10-4-2-9-3-6(4,7)8/h4H,2-3H2,1H3
InChIKeyLJAVSYUOUDJNIB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.68
Rot. Bonds1

About O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate

O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate (PubChem CID 166163430) has the molecular formula C6H8F2O2S2 and a molecular weight of 214.26 g/mol. Its IUPAC name is O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate
PubChem CID166163430
Molecular FormulaC6H8F2O2S2
Molecular Weight214.26 g/mol
Exact Mass213.99
IUPAC NameO-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1COCC1(F)F
InChIInChI=1S/C6H8F2O2S2/c1-12-5(11)10-4-2-9-3-6(4,7)8/h4H,2-3H2,1H3
InChIKeyLJAVSYUOUDJNIB-UHFFFAOYSA-N
XLogP1.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate?
The IUPAC name of O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate (CID 166163430) is O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate?
The canonical SMILES for O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate is CSC(=S)OC1COCC1(F)F.
What is the InChIKey of O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate?
The InChIKey is LJAVSYUOUDJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2S2/c1-12-5(11)10-4-2-9-3-6(4,7)8/h4H,2-3H2,1H3.
What are the key properties of O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate?
O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate has a molecular weight of 214.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4,4-difluorooxolan-3-yl) methylsulfanylmethanethioate is sourced from PubChem (CID 166163430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).