ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate

C15H20O4S — CID 100978493

IUPACethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate
SMILESCCOC(=O)C(O)C1CCCOC1Sc1ccccc1
InChIInChI=1S/C15H20O4S/c1-2-18-14(17)13(16)12-9-6-10-19-15(12)20-11-7-4-3-5-8-11/h3-5,7-8,12-13,15-16H,2,6,9-10H2,1H3
InChIKeyOESJEARLUOAEHS-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate

ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate (PubChem CID 100978493) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate
PubChem CID100978493
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate
SMILESCCOC(=O)C(O)C1CCCOC1Sc1ccccc1
InChIInChI=1S/C15H20O4S/c1-2-18-14(17)13(16)12-9-6-10-19-15(12)20-11-7-4-3-5-8-11/h3-5,7-8,12-13,15-16H,2,6,9-10H2,1H3
InChIKeyOESJEARLUOAEHS-UHFFFAOYSA-N
XLogP2.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Phenyl 1-thio-beta-D-glucopyranosiduronic acid
CID 22957096
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
[(3R,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145129074
[(3R,5S,6R)-3,5-diacetyloxy-6-(4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 173946115
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
(2S,3R,4R,6R)-4-Hydroxy-2,4-dimethyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 71660695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate (CID 100978493) is ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate is CCOC(=O)C(O)C1CCCOC1Sc1ccccc1.
What is the InChIKey of ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate?
The InChIKey is OESJEARLUOAEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-2-18-14(17)13(16)12-9-6-10-19-15(12)20-11-7-4-3-5-8-11/h3-5,7-8,12-13,15-16H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate?
ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate has a molecular weight of 296.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(2-phenylsulfanyloxan-3-yl)acetate is sourced from PubChem (CID 100978493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).