O-(cyclopenten-1-yl) 2,2-difluoroethanethioate

C7H8F2OS — CID 57107318

IUPACO-(cyclopenten-1-yl) 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1=CCCC1
InChIInChI=1S/C7H8F2OS/c8-6(9)7(11)10-5-3-1-2-4-5/h3,6H,1-2,4H2
InChIKeyWGUZNLOUSBVIRG-UHFFFAOYSA-N
MW178.20 g/mol
LogP2.66
Rot. Bonds2

About O-(cyclopenten-1-yl) 2,2-difluoroethanethioate

O-(cyclopenten-1-yl) 2,2-difluoroethanethioate (PubChem CID 57107318) has the molecular formula C7H8F2OS and a molecular weight of 178.20 g/mol. Its IUPAC name is O-(cyclopenten-1-yl) 2,2-difluoroethanethioate.

Molecular Properties

Compound NameO-(cyclopenten-1-yl) 2,2-difluoroethanethioate
PubChem CID57107318
Molecular FormulaC7H8F2OS
Molecular Weight178.20 g/mol
Exact Mass178.03
IUPAC NameO-(cyclopenten-1-yl) 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1=CCCC1
InChIInChI=1S/C7H8F2OS/c8-6(9)7(11)10-5-3-1-2-4-5/h3,6H,1-2,4H2
InChIKeyWGUZNLOUSBVIRG-UHFFFAOYSA-N
XLogP2.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(cyclopenten-1-yl) 2,2-difluoroethanethioate?
The IUPAC name of O-(cyclopenten-1-yl) 2,2-difluoroethanethioate (CID 57107318) is O-(cyclopenten-1-yl) 2,2-difluoroethanethioate.
What is the SMILES notation for O-(cyclopenten-1-yl) 2,2-difluoroethanethioate?
The canonical SMILES for O-(cyclopenten-1-yl) 2,2-difluoroethanethioate is FC(F)C(=S)OC1=CCCC1.
What is the InChIKey of O-(cyclopenten-1-yl) 2,2-difluoroethanethioate?
The InChIKey is WGUZNLOUSBVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2OS/c8-6(9)7(11)10-5-3-1-2-4-5/h3,6H,1-2,4H2.
What are the key properties of O-(cyclopenten-1-yl) 2,2-difluoroethanethioate?
O-(cyclopenten-1-yl) 2,2-difluoroethanethioate has a molecular weight of 178.20 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(cyclopenten-1-yl) 2,2-difluoroethanethioate is sourced from PubChem (CID 57107318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).