O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate

C8H11FOS2 — CID 170550841

IUPACO-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC12CC(F)(C1)C2
InChIInChI=1S/C8H11FOS2/c1-12-6(11)10-5-7-2-8(9,3-7)4-7/h2-5H2,1H3
InChIKeyGKYIRPRKPXICLK-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.54
Rot. Bonds2

About O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate

O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate (PubChem CID 170550841) has the molecular formula C8H11FOS2 and a molecular weight of 206.31 g/mol. Its IUPAC name is O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate
PubChem CID170550841
Molecular FormulaC8H11FOS2
Molecular Weight206.31 g/mol
Exact Mass206.02
IUPAC NameO-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC12CC(F)(C1)C2
InChIInChI=1S/C8H11FOS2/c1-12-6(11)10-5-7-2-8(9,3-7)4-7/h2-5H2,1H3
InChIKeyGKYIRPRKPXICLK-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.54
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 O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate (CID 170550841) is O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate is CSC(=S)OCC12CC(F)(C1)C2.
What is the InChIKey of O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate?
The InChIKey is GKYIRPRKPXICLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FOS2/c1-12-6(11)10-5-7-2-8(9,3-7)4-7/h2-5H2,1H3.
What are the key properties of O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate?
O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate has a molecular weight of 206.31 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 170550841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).