S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate

C13H15FO2S2 — CID 86750751

IUPACS-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CO[C@@H](CSc2ccc(F)cc2)C1
InChIInChI=1S/C13H15FO2S2/c1-9(15)18-13-6-11(16-7-13)8-17-12-4-2-10(14)3-5-12/h2-5,11,13H,6-8H2,1H3/t11-,13+/m1/s1
InChIKeyRSECRKSURUGRQI-YPMHNXCESA-N
MW286.39 g/mol
LogP3.36
Rot. Bonds4

About S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate

S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate (PubChem CID 86750751) has the molecular formula C13H15FO2S2 and a molecular weight of 286.39 g/mol. Its IUPAC name is S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate
PubChem CID86750751
Molecular FormulaC13H15FO2S2
Molecular Weight286.39 g/mol
Exact Mass286.05
IUPAC NameS-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CO[C@@H](CSc2ccc(F)cc2)C1
InChIInChI=1S/C13H15FO2S2/c1-9(15)18-13-6-11(16-7-13)8-17-12-4-2-10(14)3-5-12/h2-5,11,13H,6-8H2,1H3/t11-,13+/m1/s1
InChIKeyRSECRKSURUGRQI-YPMHNXCESA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.36
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

(4-Fluorophenylthio)propan-2-one
CID 2737496
Ethyl Fluoro(phenylthio)acetate
CID 11148583
4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
2-(Phenylthio)tetrahydrofuran
CID 361776
Ethyl 2-(4-fluorophenylthio)acetate
CID 271497
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
2-(4-Fluorophenylthio)ethyl acetate
CID 155919895
2-[(Phenylsulfanyl)methyl]tetrahydrofuran
CID 3337920
4-Phenylsulfanyl-2-butyl acetate
CID 19889282
Ethyl 2-[(2,4-difluorophenyl)sulfanyl]-2-fluoroacetate
CID 79356592

Frequently Asked Questions

What is the IUPAC name of S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate?
The IUPAC name of S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate (CID 86750751) is S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate?
The canonical SMILES for S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate is CC(=O)S[C@@H]1CO[C@@H](CSc2ccc(F)cc2)C1.
What is the InChIKey of S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate?
The InChIKey is RSECRKSURUGRQI-YPMHNXCESA-N. The full InChI is InChI=1S/C13H15FO2S2/c1-9(15)18-13-6-11(16-7-13)8-17-12-4-2-10(14)3-5-12/h2-5,11,13H,6-8H2,1H3/t11-,13+/m1/s1.
What are the key properties of S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate?
S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate has a molecular weight of 286.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,5R)-5-[(4-fluorophenyl)sulfanylmethyl]oxolan-3-yl] ethanethioate is sourced from PubChem (CID 86750751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).