ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate

C12H19F3O2S — CID 134996661

IUPACethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate
SMILESCCCCCCS/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O2S/c1-3-5-6-7-8-18-10(12(13,14)15)9-11(16)17-4-2/h9H,3-8H2,1-2H3/b10-9-
InChIKeyWENAPOUNVPHHTR-KTKRTIGZSA-N
MW284.34 g/mol
LogP4.31
Rot. Bonds8

About ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate (PubChem CID 134996661) has the molecular formula C12H19F3O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate
PubChem CID134996661
Molecular FormulaC12H19F3O2S
Molecular Weight284.34 g/mol
Exact Mass284.11
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate
SMILESCCCCCCS/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C12H19F3O2S/c1-3-5-6-7-8-18-10(12(13,14)15)9-11(16)17-4-2/h9H,3-8H2,1-2H3/b10-9-
InChIKeyWENAPOUNVPHHTR-KTKRTIGZSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate (CID 134996661) is ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate is CCCCCCS/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate?
The InChIKey is WENAPOUNVPHHTR-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H19F3O2S/c1-3-5-6-7-8-18-10(12(13,14)15)9-11(16)17-4-2/h9H,3-8H2,1-2H3/b10-9-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate has a molecular weight of 284.34 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-hexylsulfanylbut-2-enoate is sourced from PubChem (CID 134996661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).