1-(difluoromethylsulfanylsulfonyl)ethane

C3H6F2O2S2 — CID 139934247

IUPAC1-(difluoromethylsulfanylsulfonyl)ethane
SMILESCCS(=O)(=O)SC(F)F
InChIInChI=1S/C3H6F2O2S2/c1-2-9(6,7)8-3(4)5/h3H,2H2,1H3
InChIKeyVSENRSMSPPMQFR-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.29
Rot. Bonds3

About 1-(difluoromethylsulfanylsulfonyl)ethane

1-(difluoromethylsulfanylsulfonyl)ethane (PubChem CID 139934247) has the molecular formula C3H6F2O2S2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1-(difluoromethylsulfanylsulfonyl)ethane.

Molecular Properties

Compound Name1-(difluoromethylsulfanylsulfonyl)ethane
PubChem CID139934247
Molecular FormulaC3H6F2O2S2
Molecular Weight176.21 g/mol
Exact Mass175.98
IUPAC Name1-(difluoromethylsulfanylsulfonyl)ethane
SMILESCCS(=O)(=O)SC(F)F
InChIInChI=1S/C3H6F2O2S2/c1-2-9(6,7)8-3(4)5/h3H,2H2,1H3
InChIKeyVSENRSMSPPMQFR-UHFFFAOYSA-N
XLogP1.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanylsulfonyl)ethane?
The IUPAC name of 1-(difluoromethylsulfanylsulfonyl)ethane (CID 139934247) is 1-(difluoromethylsulfanylsulfonyl)ethane.
What is the SMILES notation for 1-(difluoromethylsulfanylsulfonyl)ethane?
The canonical SMILES for 1-(difluoromethylsulfanylsulfonyl)ethane is CCS(=O)(=O)SC(F)F.
What is the InChIKey of 1-(difluoromethylsulfanylsulfonyl)ethane?
The InChIKey is VSENRSMSPPMQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2O2S2/c1-2-9(6,7)8-3(4)5/h3H,2H2,1H3.
What are the key properties of 1-(difluoromethylsulfanylsulfonyl)ethane?
1-(difluoromethylsulfanylsulfonyl)ethane has a molecular weight of 176.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanylsulfonyl)ethane is sourced from PubChem (CID 139934247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).