S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate

C10H16O5S2 — CID 102012808

IUPACS-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1O[C@@H](CSC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O5S2/c1-5(11)16-3-7-9(13)10(14)8(15-7)4-17-6(2)12/h7-10,13-14H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1
InChIKeyYAQMCTPCCKHGBX-AXTSPUMRSA-N
MW280.37 g/mol
LogP0.04
Rot. Bonds4

About S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate

S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate (PubChem CID 102012808) has the molecular formula C10H16O5S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate
PubChem CID102012808
Molecular FormulaC10H16O5S2
Molecular Weight280.37 g/mol
Exact Mass280.04
IUPAC NameS-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1O[C@@H](CSC(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16O5S2/c1-5(11)16-3-7-9(13)10(14)8(15-7)4-17-6(2)12/h7-10,13-14H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1
InChIKeyYAQMCTPCCKHGBX-AXTSPUMRSA-N
XLogP0.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-methoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54587740
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052422
(1R,2R,3S,4S)-1-(1,3-dithiolan-2-yl)pentane-1,2,3,4-tetrol
CID 10868410
Ethyl 1-thio-alpha-d-galactofuranoside
CID 53639133
ethyl 1-thio-alpha-D-glucofuranoside
CID 107508
5-Ethyl-4-fluoro-2-propan-2-ylsulfanyloxolan-3-ol
CID 167191355
Ethyl 2-thio-beta-d-fructofuranoside
CID 11148807
Ethyl 2-thio-alpha-d-fructofuranoside
CID 12897884
(2S,3R,4R,5R)-2-hexylsulfanyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 54378259
ethyl 3-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734011
Ethyl 2-thiofructofuranoside
CID 129734028

Frequently Asked Questions

What is the IUPAC name of S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate (CID 102012808) is S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate is CC(=O)SC[C@@H]1O[C@@H](CSC(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate?
The InChIKey is YAQMCTPCCKHGBX-AXTSPUMRSA-N. The full InChI is InChI=1S/C10H16O5S2/c1-5(11)16-3-7-9(13)10(14)8(15-7)4-17-6(2)12/h7-10,13-14H,3-4H2,1-2H3/t7-,8-,9+,10+/m0/s1.
What are the key properties of S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate?
S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate has a molecular weight of 280.37 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2R,3S,4S,5R)-5-(acetylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 102012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).