S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate

C16H20O3S — CID 102090855

IUPACS-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
SMILESCCSC(=O)[C@@H]1CCC(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C16H20O3S/c1-2-20-16(18)13-9-11-15(17)19-14(13)10-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyJJWSQRRMDZNVRY-KGLIPLIRSA-N
MW292.40 g/mol
LogP3.22
Rot. Bonds5

About S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate

S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate (PubChem CID 102090855) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
PubChem CID102090855
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC NameS-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
SMILESCCSC(=O)[C@@H]1CCC(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C16H20O3S/c1-2-20-16(18)13-9-11-15(17)19-14(13)10-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyJJWSQRRMDZNVRY-KGLIPLIRSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.22
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

(5R,6S)-5-acetyl-6-(2-phenylethyl)oxan-2-one
CID 101034778
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 11253654
S-ethyl 3-benzyl-2-oxocyclopentane-1-carbothioate
CID 12644937
(2R,3R)-2-benzyl-5-oxooxolane-3-carboxylic acid
CID 101421774
amino (2S)-2-(2-phenylethyl)oxolane-3-carboxylate
CID 91512790
5-[(E)-2-methyl-3-phenylprop-1-enyl]oxolan-2-one
CID 102259695
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
5-phenylmethoxyoxolan-2-one
CID 67674906
(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
CID 101412430
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
CID 134988727
(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 18631286
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate?
The IUPAC name of S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate (CID 102090855) is S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate.
What is the SMILES notation for S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate?
The canonical SMILES for S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate is CCSC(=O)[C@@H]1CCC(=O)O[C@H]1CCc1ccccc1.
What is the InChIKey of S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate?
The InChIKey is JJWSQRRMDZNVRY-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-20-16(18)13-9-11-15(17)19-14(13)10-8-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate?
S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate has a molecular weight of 292.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate is sourced from PubChem (CID 102090855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).