S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate

C10H15FO5S — CID 91539475

IUPACS-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1OC2OC(C)(C)O[C@@H]2[C@]1(O)F
InChIInChI=1S/C10H15FO5S/c1-5(12)17-4-6-10(11,13)7-8(14-6)16-9(2,3)15-7/h6-8,13H,4H2,1-3H3/t6-,7+,8?,10+/m1/s1
InChIKeySPQKPASQVZGQLE-ABFRNEGJSA-N
MW266.29 g/mol
LogP0.80
Rot. Bonds2

About S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate

S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate (PubChem CID 91539475) has the molecular formula C10H15FO5S and a molecular weight of 266.29 g/mol. Its IUPAC name is S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
PubChem CID91539475
Molecular FormulaC10H15FO5S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC NameS-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1OC2OC(C)(C)O[C@@H]2[C@]1(O)F
InChIInChI=1S/C10H15FO5S/c1-5(12)17-4-6-10(11,13)7-8(14-6)16-9(2,3)15-7/h6-8,13H,4H2,1-3H3/t6-,7+,8?,10+/m1/s1
InChIKeySPQKPASQVZGQLE-ABFRNEGJSA-N
XLogP0.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate with MolForge

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Related Compounds

[(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
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
S-[[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 101850058
S-[[(2S,3R,4S,5S)-3-fluoro-4,5-dihydroxyoxolan-2-yl]methyl] ethanethioate
CID 101850059
5-(Ethylsulfanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 295502
1,2-O-(1-Methylethylidene)-4-thiopentofuranose
CID 537466
3-S-Acetyl-1,2-O-isopropylidene-3-thioalphad-allofuranose
CID 6420383
S-[[(3aR,4R,6S,6aR)-4-methoxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl] ethanethioate
CID 21607883
1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol
CID 67733196
2,2-Dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 295501
S-[[(3aR,5R,6R,6aS)-6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 403536
S-[(1S)-1-[(3aR,5S,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] ethanethioate
CID 10516607

Frequently Asked Questions

What is the IUPAC name of S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate?
The IUPAC name of S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate (CID 91539475) is S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate is CC(=O)SC[C@H]1OC2OC(C)(C)O[C@@H]2[C@]1(O)F.
What is the InChIKey of S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate?
The InChIKey is SPQKPASQVZGQLE-ABFRNEGJSA-N. The full InChI is InChI=1S/C10H15FO5S/c1-5(12)17-4-6-10(11,13)7-8(14-6)16-9(2,3)15-7/h6-8,13H,4H2,1-3H3/t6-,7+,8?,10+/m1/s1.
What are the key properties of S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate?
S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate has a molecular weight of 266.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate is sourced from PubChem (CID 91539475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).