1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene

C9H5F11S — CID 23262445

IUPAC1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene
SMILESCCSC1=C(C(F)(F)F)C(F)(F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F11S/c1-2-21-4-3(7(12,13)14)6(10,11)5(4,8(15,16)17)9(18,19)20/h2H2,1H3
InChIKeyASHHRQMUTOVSKN-UHFFFAOYSA-N
MW354.18 g/mol
LogP5.32
Rot. Bonds2

About 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene

1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene (PubChem CID 23262445) has the molecular formula C9H5F11S and a molecular weight of 354.18 g/mol. Its IUPAC name is 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene.

Molecular Properties

Compound Name1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene
PubChem CID23262445
Molecular FormulaC9H5F11S
Molecular Weight354.18 g/mol
Exact Mass353.99
IUPAC Name1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene
SMILESCCSC1=C(C(F)(F)F)C(F)(F)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F11S/c1-2-21-4-3(7(12,13)14)6(10,11)5(4,8(15,16)17)9(18,19)20/h2H2,1H3
InChIKeyASHHRQMUTOVSKN-UHFFFAOYSA-N
XLogP5.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.18
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-Dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran
CID 154316299

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene?
The IUPAC name of 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene (CID 23262445) is 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene.
What is the SMILES notation for 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene?
The canonical SMILES for 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene is CCSC1=C(C(F)(F)F)C(F)(F)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene?
The InChIKey is ASHHRQMUTOVSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F11S/c1-2-21-4-3(7(12,13)14)6(10,11)5(4,8(15,16)17)9(18,19)20/h2H2,1H3.
What are the key properties of 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene?
1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene has a molecular weight of 354.18 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3,3-difluoro-2,4,4-tris(trifluoromethyl)cyclobutene is sourced from PubChem (CID 23262445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).