S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate

C10H16O5S — CID 11322613

IUPACS-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate
SMILESCCSC(=O)[C@@]1(O)[C@@H](C(C)C)OC(=O)[C@@H]1O
InChIInChI=1S/C10H16O5S/c1-4-16-9(13)10(14)6(11)8(12)15-7(10)5(2)3/h5-7,11,14H,4H2,1-3H3/t6-,7+,10-/m0/s1
InChIKeyMERWGKUHPBTCGY-PJKMHFRUSA-N
MW248.30 g/mol
LogP-0.06
Rot. Bonds3

About S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate

S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate (PubChem CID 11322613) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate.

Molecular Properties

Compound NameS-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate
PubChem CID11322613
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC NameS-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate
SMILESCCSC(=O)[C@@]1(O)[C@@H](C(C)C)OC(=O)[C@@H]1O
InChIInChI=1S/C10H16O5S/c1-4-16-9(13)10(14)6(11)8(12)15-7(10)5(2)3/h5-7,11,14H,4H2,1-3H3/t6-,7+,10-/m0/s1
InChIKeyMERWGKUHPBTCGY-PJKMHFRUSA-N
XLogP-0.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate with MolForge

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Related Compounds

3-(3'-Methylthio)propylmalate
CID 44237292
3-(3'-Methylthio)propylmalic acid
CID 44237293
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
CID 100958224
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
CID 101214568
methyl (2R)-2-[(2S)-1-ethylsulfanyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanoate
CID 134931699
methyl (2S)-2-[(2S)-1-ethylsulfanyl-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanoate
CID 134995920
2-Ethylhexyl 4-(2-ethylhexylsulfanyl)-2-hydroxy-4-oxobutanoate
CID 88177092
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-6,7,9-trimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 90207878
2-(1,3-Dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 130337784
S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-undecyloxolane-3-carbothioate
CID 11210613
(3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)ethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11254043
ethyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
CID 11254400

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate?
The IUPAC name of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate (CID 11322613) is S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate.
What is the SMILES notation for S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate?
The canonical SMILES for S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate is CCSC(=O)[C@@]1(O)[C@@H](C(C)C)OC(=O)[C@@H]1O.
What is the InChIKey of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate?
The InChIKey is MERWGKUHPBTCGY-PJKMHFRUSA-N. The full InChI is InChI=1S/C10H16O5S/c1-4-16-9(13)10(14)6(11)8(12)15-7(10)5(2)3/h5-7,11,14H,4H2,1-3H3/t6-,7+,10-/m0/s1.
What are the key properties of S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate?
S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate has a molecular weight of 248.30 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3S,4R)-3,4-dihydroxy-5-oxo-2-propan-2-yloxolane-3-carbothioate is sourced from PubChem (CID 11322613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).