[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate

C10H15FO7S — CID 90793415

IUPAC[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@H]1OC(O)[C@H](O)[C@]1(O)F
InChIInChI=1S/C10H15FO7S/c1-4(12)17-3-6(19-5(2)13)8-10(11,16)7(14)9(15)18-8/h6-9,14-16H,3H2,1-2H3/t6-,7+,8-,9?,10-/m1/s1
InChIKeyAPMVYVBDUALCJL-ROTXYRCQSA-N
MW298.29 g/mol
LogP-1.07
Rot. Bonds4

About [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate

[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate (PubChem CID 90793415) has the molecular formula C10H15FO7S and a molecular weight of 298.29 g/mol. Its IUPAC name is [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate
PubChem CID90793415
Molecular FormulaC10H15FO7S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](SC(C)=O)[C@H]1OC(O)[C@H](O)[C@]1(O)F
InChIInChI=1S/C10H15FO7S/c1-4(12)17-3-6(19-5(2)13)8-10(11,16)7(14)9(15)18-8/h6-9,14-16H,3H2,1-2H3/t6-,7+,8-,9?,10-/m1/s1
InChIKeyAPMVYVBDUALCJL-ROTXYRCQSA-N
XLogP-1.07
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate with MolForge

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Related Compounds

2-((2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492466
2-((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethylsulfanyl)-propionic acid
CID 492467
[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 91455715
GlyTouCan:G44051CR
CID 101122360
[(2R,3R)-2-acetylsulfanyl-3-fluoro-3-[(4S,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 117681371
[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
CID 91141452
ethyl 3-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734011
ethyl 3,4-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734029
ethyl 3,4-di-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734034
ethyl 3-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734036
ethyl 3,4,6-tri-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734038
ethyl 3,6-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734042

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate (CID 90793415) is [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate is CC(=O)OC[C@@H](SC(C)=O)[C@H]1OC(O)[C@H](O)[C@]1(O)F.
What is the InChIKey of [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate?
The InChIKey is APMVYVBDUALCJL-ROTXYRCQSA-N. The full InChI is InChI=1S/C10H15FO7S/c1-4(12)17-3-6(19-5(2)13)8-10(11,16)7(14)9(15)18-8/h6-9,14-16H,3H2,1-2H3/t6-,7+,8-,9?,10-/m1/s1.
What are the key properties of [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate?
[(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate has a molecular weight of 298.29 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetylsulfanyl-2-[(2S,3S,4S)-3-fluoro-3,4,5-trihydroxyoxolan-2-yl]ethyl] acetate is sourced from PubChem (CID 90793415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).