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

C13H15FO4S2 — CID 86750317

IUPACS-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CO[C@@H](CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H15FO4S2/c1-9(15)19-12-6-11(18-7-12)8-20(16,17)13-4-2-10(14)3-5-13/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyWDQWLRFARWBRMZ-NEPJUHHUSA-N
MW318.39 g/mol
LogP2.04
Rot. Bonds4

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

S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate (PubChem CID 86750317) has the molecular formula C13H15FO4S2 and a molecular weight of 318.39 g/mol. Its IUPAC name is S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate
PubChem CID86750317
Molecular FormulaC13H15FO4S2
Molecular Weight318.39 g/mol
Exact Mass318.04
IUPAC NameS-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CO[C@@H](CS(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H15FO4S2/c1-9(15)19-12-6-11(18-7-12)8-20(16,17)13-4-2-10(14)3-5-13/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1
InChIKeyWDQWLRFARWBRMZ-NEPJUHHUSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate?
The IUPAC name of S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate (CID 86750317) is S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate?
The canonical SMILES for S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate is CC(=O)S[C@@H]1CO[C@@H](CS(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate?
The InChIKey is WDQWLRFARWBRMZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15FO4S2/c1-9(15)19-12-6-11(18-7-12)8-20(16,17)13-4-2-10(14)3-5-13/h2-5,11-12H,6-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate?
S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate has a molecular weight of 318.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,5R)-5-[(4-fluorophenyl)sulfonylmethyl]oxolan-3-yl] ethanethioate is sourced from PubChem (CID 86750317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).