ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate

C10H14O3S — CID 102178671

IUPACethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate
SMILESCCOC(=O)[C@](C)(O)C1C=CC=CS1
InChIInChI=1S/C10H14O3S/c1-3-13-9(11)10(2,12)8-6-4-5-7-14-8/h4-8,12H,3H2,1-2H3/t8?,10-/m1/s1
InChIKeyKLECZBINQNPECV-LHIURRSHSA-N
MW214.29 g/mol
LogP1.49
Rot. Bonds3

About ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate

ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate (PubChem CID 102178671) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate
PubChem CID102178671
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Nameethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate
SMILESCCOC(=O)[C@](C)(O)C1C=CC=CS1
InChIInChI=1S/C10H14O3S/c1-3-13-9(11)10(2,12)8-6-4-5-7-14-8/h4-8,12H,3H2,1-2H3/t8?,10-/m1/s1
InChIKeyKLECZBINQNPECV-LHIURRSHSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-(2-ethylcyclohexyl)-2-hydroxypropanoate
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ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
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ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate (CID 102178671) is ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate is CCOC(=O)[C@](C)(O)C1C=CC=CS1.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate?
The InChIKey is KLECZBINQNPECV-LHIURRSHSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-13-9(11)10(2,12)8-6-4-5-7-14-8/h4-8,12H,3H2,1-2H3/t8?,10-/m1/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate?
ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate has a molecular weight of 214.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate is sourced from PubChem (CID 102178671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).