S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate

C13H15FO3S — CID 57173453

IUPACS-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CO[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C13H15FO3S/c1-9(15)18-13-6-12(17-8-13)7-16-11-4-2-10(14)3-5-11/h2-5,12-13H,6-8H2,1H3/t12-,13+/m0/s1
InChIKeyCCVJFLRAGJMTKZ-QWHCGFSZSA-N
MW270.32 g/mol
LogP2.64
Rot. Bonds4

About S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate

S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate (PubChem CID 57173453) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate
PubChem CID57173453
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC NameS-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1CO[C@H](COc2ccc(F)cc2)C1
InChIInChI=1S/C13H15FO3S/c1-9(15)18-13-6-12(17-8-13)7-16-11-4-2-10(14)3-5-11/h2-5,12-13H,6-8H2,1H3/t12-,13+/m0/s1
InChIKeyCCVJFLRAGJMTKZ-QWHCGFSZSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(3R,5S)-5-(naphthalen-2-yloxymethyl)oxolan-3-yl] ethanethioate
CID 57245485
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
[(3R,6S)-6-[(4-fluorophenoxy)methyl]oxan-3-yl]methanamine
CID 69476160
N-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]acetamide
CID 737230
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
ethyl (5S)-5-[(4-fluorophenoxy)methyl]-2-oxooxolane-3-carboxylate
CID 11482939
[4-(oxiran-2-ylmethoxy)phenyl] 2-methylbut-2-enoate
CID 174782278
2-(4-fluorophenoxy)-1-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 129316369
ethyl 2-[(2R)-2-[(4-fluorophenoxy)methyl]morpholin-4-yl]acetate
CID 99979464
1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanone
CID 66362964
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143

Frequently Asked Questions

What is the IUPAC name of S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate?
The IUPAC name of S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate (CID 57173453) is S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate is CC(=O)S[C@H]1CO[C@H](COc2ccc(F)cc2)C1.
What is the InChIKey of S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate?
The InChIKey is CCVJFLRAGJMTKZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-9(15)18-13-6-12(17-8-13)7-16-11-4-2-10(14)3-5-11/h2-5,12-13H,6-8H2,1H3/t12-,13+/m0/s1.
What are the key properties of S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate?
S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate has a molecular weight of 270.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-3-yl] ethanethioate is sourced from PubChem (CID 57173453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).