S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate

C11H18O6S — CID 6420383

IUPACS-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate
SMILESCC(=O)SC1C(C(O)CO)OC2OC(C)(C)OC21
InChIInChI=1S/C11H18O6S/c1-5(13)18-9-7(6(14)4-12)15-10-8(9)16-11(2,3)17-10/h6-10,12,14H,4H2,1-3H3
InChIKeyDXAXOXHFDAYKIS-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.14
Rot. Bonds3

About S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate

S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate (PubChem CID 6420383) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate
PubChem CID6420383
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC NameS-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate
SMILESCC(=O)SC1C(C(O)CO)OC2OC(C)(C)OC21
InChIInChI=1S/C11H18O6S/c1-5(13)18-9-7(6(14)4-12)15-10-8(9)16-11(2,3)17-10/h6-10,12,14H,4H2,1-3H3
InChIKeyDXAXOXHFDAYKIS-UHFFFAOYSA-N
XLogP-0.14
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(2R,3R,4R,5R)-2-[(1S)-2-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanyl-1-hydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 71660297
[(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
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
1,2-o-Isopropylidene-6-thio-alpha-d-glucofuranose
CID 10585896
3-S-Acetyl-1,2:5,6-di-O-isopropylidene-3-thioalphad-allofuranose
CID 6420437
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91377899
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91406985
S-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate
CID 101500787
(3aR,5S,6R,6aR)-5-[(1R)-2-hydroxy-1-sulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134931453

Frequently Asked Questions

What is the IUPAC name of S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate?
The IUPAC name of S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate (CID 6420383) is S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate.
What is the SMILES notation for S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate?
The canonical SMILES for S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate is CC(=O)SC1C(C(O)CO)OC2OC(C)(C)OC21.
What is the InChIKey of S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate?
The InChIKey is DXAXOXHFDAYKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c1-5(13)18-9-7(6(14)4-12)15-10-8(9)16-11(2,3)17-10/h6-10,12,14H,4H2,1-3H3.
What are the key properties of S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate?
S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate has a molecular weight of 278.33 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate is sourced from PubChem (CID 6420383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).