S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate

C10H8F4O2S — CID 14423040

IUPACS-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1c(F)c(F)c(CO)c(F)c1F
InChIInChI=1S/C10H8F4O2S/c1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h15H,2-3H2,1H3
InChIKeyMTGWIXXIMDEXHJ-UHFFFAOYSA-N
MW268.23 g/mol
LogP2.52
Rot. Bonds3

About S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate

S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate (PubChem CID 14423040) has the molecular formula C10H8F4O2S and a molecular weight of 268.23 g/mol. Its IUPAC name is S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate
PubChem CID14423040
Molecular FormulaC10H8F4O2S
Molecular Weight268.23 g/mol
Exact Mass268.02
IUPAC NameS-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1c(F)c(F)c(CO)c(F)c1F
InChIInChI=1S/C10H8F4O2S/c1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h15H,2-3H2,1H3
InChIKeyMTGWIXXIMDEXHJ-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate?
The IUPAC name of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate (CID 14423040) is S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate is CC(=O)SCc1c(F)c(F)c(CO)c(F)c1F.
What is the InChIKey of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate?
The InChIKey is MTGWIXXIMDEXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2S/c1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h15H,2-3H2,1H3.
What are the key properties of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate?
S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate has a molecular weight of 268.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] ethanethioate is sourced from PubChem (CID 14423040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).