S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate

C15H20O3S — CID 135077940

IUPACS-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
SMILESCCSC(=O)[C@@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C15H20O3S/c1-2-19-15(16)14(12-8-4-3-5-9-12)18-13-10-6-7-11-17-13/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13?,14-/m0/s1
InChIKeyKASINEORSTTZEF-KZUDCZAMSA-N
MW280.39 g/mol
LogP3.55
Rot. Bonds5

About S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate

S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate (PubChem CID 135077940) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate.

Molecular Properties

Compound NameS-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
PubChem CID135077940
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC NameS-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate
SMILESCCSC(=O)[C@@H](OC1CCCCO1)c1ccccc1
InChIInChI=1S/C15H20O3S/c1-2-19-15(16)14(12-8-4-3-5-9-12)18-13-10-6-7-11-17-13/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13?,14-/m0/s1
InChIKeyKASINEORSTTZEF-KZUDCZAMSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.55
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

methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
(1R,2R)-2-(oxan-2-yloxy)-1,2-diphenylethanol
CID 71209539
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
methyl 3-(oxan-2-yloxy)-3-phenyl-2-[(propan-2-ylamino)methyl]propanoate
CID 10640542
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
CID 125377285
benzyl-[(2R,3R)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 118237094
2-(oxan-2-yloxy)propanoic acid
CID 542280
3-(oxan-2-yloxy)butanoic acid
CID 14279636
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate?
The IUPAC name of S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate (CID 135077940) is S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate.
What is the SMILES notation for S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate?
The canonical SMILES for S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate is CCSC(=O)[C@@H](OC1CCCCO1)c1ccccc1.
What is the InChIKey of S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate?
The InChIKey is KASINEORSTTZEF-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H20O3S/c1-2-19-15(16)14(12-8-4-3-5-9-12)18-13-10-6-7-11-17-13/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13?,14-/m0/s1.
What are the key properties of S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate?
S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate has a molecular weight of 280.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S)-2-(oxan-2-yloxy)-2-phenylethanethioate is sourced from PubChem (CID 135077940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).