(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one

C12H13FO2S — CID 135038405

IUPAC(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one
SMILESO=C1S[C@H](COCc2ccccc2)CC1F
InChIInChI=1S/C12H13FO2S/c13-11-6-10(16-12(11)14)8-15-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11?/m0/s1
InChIKeyVZCJCCPSGAYIOK-VUWPPUDQSA-N
MW240.30 g/mol
LogP2.57
Rot. Bonds4

About (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one

(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one (PubChem CID 135038405) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one.

Molecular Properties

Compound Name(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one
PubChem CID135038405
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Name(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one
SMILESO=C1S[C@H](COCc2ccccc2)CC1F
InChIInChI=1S/C12H13FO2S/c13-11-6-10(16-12(11)14)8-15-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11?/m0/s1
InChIKeyVZCJCCPSGAYIOK-VUWPPUDQSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.57
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 (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one?
The IUPAC name of (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one (CID 135038405) is (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one.
What is the SMILES notation for (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one?
The canonical SMILES for (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one is O=C1S[C@H](COCc2ccccc2)CC1F.
What is the InChIKey of (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one?
The InChIKey is VZCJCCPSGAYIOK-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H13FO2S/c13-11-6-10(16-12(11)14)8-15-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11?/m0/s1.
What are the key properties of (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one?
(5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one has a molecular weight of 240.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-fluoro-5-(phenylmethoxymethyl)thiolan-2-one is sourced from PubChem (CID 135038405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).