4-ethylsulfanyl-1,1,1-trifluorobut-2-ene

C6H9F3S — CID 91312736

IUPAC4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
SMILESCCSCC=CC(F)(F)F
InChIInChI=1S/C6H9F3S/c1-2-10-5-3-4-6(7,8)9/h3-4H,2,5H2,1H3
InChIKeyXSFJLAIKXFJGNL-UHFFFAOYSA-N
MW170.20 g/mol
LogP2.86
Rot. Bonds3

About 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene

4-ethylsulfanyl-1,1,1-trifluorobut-2-ene (PubChem CID 91312736) has the molecular formula C6H9F3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene.

Molecular Properties

Compound Name4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
PubChem CID91312736
Molecular FormulaC6H9F3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
SMILESCCSCC=CC(F)(F)F
InChIInChI=1S/C6H9F3S/c1-2-10-5-3-4-6(7,8)9/h3-4H,2,5H2,1H3
InChIKeyXSFJLAIKXFJGNL-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
The IUPAC name of 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene (CID 91312736) is 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene.
What is the SMILES notation for 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
The canonical SMILES for 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene is CCSCC=CC(F)(F)F.
What is the InChIKey of 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
The InChIKey is XSFJLAIKXFJGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3S/c1-2-10-5-3-4-6(7,8)9/h3-4H,2,5H2,1H3.
What are the key properties of 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene?
4-ethylsulfanyl-1,1,1-trifluorobut-2-ene has a molecular weight of 170.20 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1,1,1-trifluorobut-2-ene is sourced from PubChem (CID 91312736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).