methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate

C6H10O4S — CID 162406551

IUPACmethyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate
SMILESCOC(=O)[C@H]1SC[C@H](O)[C@H]1O
InChIInChI=1S/C6H10O4S/c1-10-6(9)5-4(8)3(7)2-11-5/h3-5,7-8H,2H2,1H3/t3-,4+,5-/m0/s1
InChIKeyOTLNIKGNULNRPM-LMVFSUKVSA-N
MW178.21 g/mol
LogP-1.00
Rot. Bonds1

About methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate

methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate (PubChem CID 162406551) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate
PubChem CID162406551
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Namemethyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate
SMILESCOC(=O)[C@H]1SC[C@H](O)[C@H]1O
InChIInChI=1S/C6H10O4S/c1-10-6(9)5-4(8)3(7)2-11-5/h3-5,7-8H,2H2,1H3/t3-,4+,5-/m0/s1
InChIKeyOTLNIKGNULNRPM-LMVFSUKVSA-N
XLogP-1.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(+)-3-Hydroxytetrahydrothiophene-2-carboxylic acid
CID 9543414
(4-Carboxy-3,4-dihydroxybutyl)-dimethylsulfanium
CID 164664341
S-[[(2S,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl] ethanethioate
CID 90956990
(2R,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 16752702
(2R,3S,4S)-5-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753411
(2R,3S,4S)-5-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,3,4-trihydroxypentanoate
CID 17753413
Methyl 3-hydroxythiolane-2-carboxylate
CID 18952873
3-Pentanoyloxythiolane-2-carboxylic acid
CID 18952906
3-Propoxythiolane-2-carboxylic acid
CID 18952910
3-Acetyloxythiolane-2-carboxylic acid
CID 18952938
3-Methoxythiolane-2-carboxylic acid
CID 18952947
Ethyl 3-hydroxythiolane-2-carboxylate
CID 18952957

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate (CID 162406551) is methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate is COC(=O)[C@H]1SC[C@H](O)[C@H]1O.
What is the InChIKey of methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate?
The InChIKey is OTLNIKGNULNRPM-LMVFSUKVSA-N. The full InChI is InChI=1S/C6H10O4S/c1-10-6(9)5-4(8)3(7)2-11-5/h3-5,7-8H,2H2,1H3/t3-,4+,5-/m0/s1.
What are the key properties of methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate?
methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate has a molecular weight of 178.21 g/mol, XLogP of -1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R)-3,4-dihydroxythiolane-2-carboxylate is sourced from PubChem (CID 162406551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).