ethyl (2R,3S)-3-hydroxythiane-2-carboxylate

C8H14O3S — CID 11789997

IUPACethyl (2R,3S)-3-hydroxythiane-2-carboxylate
SMILESCCOC(=O)[C@@H]1SCCC[C@@H]1O
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)7-6(9)4-3-5-12-7/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyFHUNONPZVJTAOO-NKWVEPMBSA-N
MW190.26 g/mol
LogP0.81
Rot. Bonds2

About ethyl (2R,3S)-3-hydroxythiane-2-carboxylate

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate (PubChem CID 11789997) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxythiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxythiane-2-carboxylate
PubChem CID11789997
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl (2R,3S)-3-hydroxythiane-2-carboxylate
SMILESCCOC(=O)[C@@H]1SCCC[C@@H]1O
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)7-6(9)4-3-5-12-7/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyFHUNONPZVJTAOO-NKWVEPMBSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
ethyl 3-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 12269128
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
Ethyl 2-fluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 79367299
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
Ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090347
2-Fluoro-3-hydroxy-6-methylsulfanylhexanoic acid
CID 103090356
Ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090357
Methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
CID 105479147
Ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate
CID 116505045
ethyl (2R,3S)-3-hydroxy-2-methylthiane-2-carboxylate
CID 11095730

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxythiane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-hydroxythiane-2-carboxylate (CID 11789997) is ethyl (2R,3S)-3-hydroxythiane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxythiane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxythiane-2-carboxylate is CCOC(=O)[C@@H]1SCCC[C@@H]1O.
What is the InChIKey of ethyl (2R,3S)-3-hydroxythiane-2-carboxylate?
The InChIKey is FHUNONPZVJTAOO-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-11-8(10)7-6(9)4-3-5-12-7/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxythiane-2-carboxylate?
ethyl (2R,3S)-3-hydroxythiane-2-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxythiane-2-carboxylate is sourced from PubChem (CID 11789997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).