ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate

C8H14O4S — CID 10560210

IUPACethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1SC[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O4S/c1-2-12-7(10)3-6-8(11)5(9)4-13-6/h5-6,8-9,11H,2-4H2,1H3/t5-,6+,8-/m0/s1
InChIKeyCLJTUJLUUCCMBN-BBVRLYRLSA-N
MW206.26 g/mol
LogP-0.22
Rot. Bonds3

About ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate

ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate (PubChem CID 10560210) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
PubChem CID10560210
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Nameethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1SC[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O4S/c1-2-12-7(10)3-6-8(11)5(9)4-13-6/h5-6,8-9,11H,2-4H2,1H3/t5-,6+,8-/m0/s1
InChIKeyCLJTUJLUUCCMBN-BBVRLYRLSA-N
XLogP-0.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Thiocladospolide E
CID 146683424
methyl (2S,3S,4R,5R)-3,4,5-trihydroxythiane-2-carboxylate
CID 71505612
methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate
CID 164668504
6-[3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-3,4,5-trihydroxyhexanoate
CID 58990949
2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid
CID 151349231
(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 10858966
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one
CID 11313234
ethyl (2R,3R,4S,5R,6R)-3,6-diacetyloxy-4,5-dihydroxythiane-2-carboxylate
CID 14992195
(3R,4R,5R)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589207
(3R,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589208
(3S,4R,5S)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589209
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate (CID 10560210) is ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate is CCOC(=O)C[C@H]1SC[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate?
The InChIKey is CLJTUJLUUCCMBN-BBVRLYRLSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-12-7(10)3-6-8(11)5(9)4-13-6/h5-6,8-9,11H,2-4H2,1H3/t5-,6+,8-/m0/s1.
What are the key properties of ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate?
ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate has a molecular weight of 206.26 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate is sourced from PubChem (CID 10560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).