bis(1-fluoroethylsulfanyl)methanone

C5H8F2OS2 — CID 20633686

IUPACbis(1-fluoroethylsulfanyl)methanone
SMILESCC(F)SC(=O)SC(C)F
InChIInChI=1S/C5H8F2OS2/c1-3(6)9-5(8)10-4(2)7/h3-4H,1-2H3
InChIKeyDSESPLINMKKKDX-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.20
Rot. Bonds2

About bis(1-fluoroethylsulfanyl)methanone

bis(1-fluoroethylsulfanyl)methanone (PubChem CID 20633686) has the molecular formula C5H8F2OS2 and a molecular weight of 186.25 g/mol. Its IUPAC name is bis(1-fluoroethylsulfanyl)methanone.

Molecular Properties

Compound Namebis(1-fluoroethylsulfanyl)methanone
PubChem CID20633686
Molecular FormulaC5H8F2OS2
Molecular Weight186.25 g/mol
Exact Mass186.00
IUPAC Namebis(1-fluoroethylsulfanyl)methanone
SMILESCC(F)SC(=O)SC(C)F
InChIInChI=1S/C5H8F2OS2/c1-3(6)9-5(8)10-4(2)7/h3-4H,1-2H3
InChIKeyDSESPLINMKKKDX-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.20
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 bis(1-fluoroethylsulfanyl)methanone?
The IUPAC name of bis(1-fluoroethylsulfanyl)methanone (CID 20633686) is bis(1-fluoroethylsulfanyl)methanone.
What is the SMILES notation for bis(1-fluoroethylsulfanyl)methanone?
The canonical SMILES for bis(1-fluoroethylsulfanyl)methanone is CC(F)SC(=O)SC(C)F.
What is the InChIKey of bis(1-fluoroethylsulfanyl)methanone?
The InChIKey is DSESPLINMKKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2OS2/c1-3(6)9-5(8)10-4(2)7/h3-4H,1-2H3.
What are the key properties of bis(1-fluoroethylsulfanyl)methanone?
bis(1-fluoroethylsulfanyl)methanone has a molecular weight of 186.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-fluoroethylsulfanyl)methanone is sourced from PubChem (CID 20633686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).