S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate

C14H12F6O2S — CID 169458374

IUPACS-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1
InChIInChI=1S/C14H12F6O2S/c1-9(21)23-8-2-3-10-4-6-11(7-5-10)22-14(19,20)12(15)13(16,17)18/h2-7,12H,8H2,1H3/t12-/m1/s1
InChIKeyRWHGMHUGIGUEDP-GFCCVEGCSA-N
MW358.30 g/mol
LogP4.85
Rot. Bonds6

About S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate

S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate (PubChem CID 169458374) has the molecular formula C14H12F6O2S and a molecular weight of 358.30 g/mol. Its IUPAC name is S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate
PubChem CID169458374
Molecular FormulaC14H12F6O2S
Molecular Weight358.30 g/mol
Exact Mass358.05
IUPAC NameS-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1
InChIInChI=1S/C14H12F6O2S/c1-9(21)23-8-2-3-10-4-6-11(7-5-10)22-14(19,20)12(15)13(16,17)18/h2-7,12H,8H2,1H3/t12-/m1/s1
InChIKeyRWHGMHUGIGUEDP-GFCCVEGCSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate (CID 169458374) is S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1.
What is the InChIKey of S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate?
The InChIKey is RWHGMHUGIGUEDP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H12F6O2S/c1-9(21)23-8-2-3-10-4-6-11(7-5-10)22-14(19,20)12(15)13(16,17)18/h2-7,12H,8H2,1H3/t12-/m1/s1.
What are the key properties of S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate?
S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate has a molecular weight of 358.30 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).