1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane

C5H3F9S2 — CID 155003510

IUPAC1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane
SMILESFC(F)(F)CC(SC(F)(F)F)SC(F)(F)F
InChIInChI=1S/C5H3F9S2/c6-3(7,8)1-2(15-4(9,10)11)16-5(12,13)14/h2H,1H2
InChIKeyHLYREKXBOZIURD-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.77
Rot. Bonds3

About 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane

1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane (PubChem CID 155003510) has the molecular formula C5H3F9S2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane
PubChem CID155003510
Molecular FormulaC5H3F9S2
Molecular Weight298.20 g/mol
Exact Mass297.95
IUPAC Name1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane
SMILESFC(F)(F)CC(SC(F)(F)F)SC(F)(F)F
InChIInChI=1S/C5H3F9S2/c6-3(7,8)1-2(15-4(9,10)11)16-5(12,13)14/h2H,1H2
InChIKeyHLYREKXBOZIURD-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane?
The IUPAC name of 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane (CID 155003510) is 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane.
What is the SMILES notation for 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane?
The canonical SMILES for 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane is FC(F)(F)CC(SC(F)(F)F)SC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane?
The InChIKey is HLYREKXBOZIURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F9S2/c6-3(7,8)1-2(15-4(9,10)11)16-5(12,13)14/h2H,1H2.
What are the key properties of 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane?
1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane has a molecular weight of 298.20 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,3-bis(trifluoromethylsulfanyl)propane is sourced from PubChem (CID 155003510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).