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

C12H20O5S — CID 10516607

IUPACS-[(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
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](C)SC(C)=O
InChIInChI=1S/C12H20O5S/c1-6(18-7(2)13)8-9(14-5)10-11(15-8)17-12(3,4)16-10/h6,8-11H,1-5H3/t6-,8+,9-,10+,11+/m0/s1
InChIKeySKQCZIMFQZPMNO-WAWIWLGASA-N
MW276.35 g/mol
LogP1.55
Rot. Bonds3

About 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

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 (PubChem CID 10516607) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID10516607
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC NameS-[(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
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](C)SC(C)=O
InChIInChI=1S/C12H20O5S/c1-6(18-7(2)13)8-9(14-5)10-11(15-8)17-12(3,4)16-10/h6,8-11H,1-5H3/t6-,8+,9-,10+,11+/m0/s1
InChIKeySKQCZIMFQZPMNO-WAWIWLGASA-N
XLogP1.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 145161649
[2,2-Dimethyl-5-(2-oxo-1,3-oxathiolan-5-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 302254
3-S-Acetyl-1,2:5,6-di-O-isopropylidene-3-thioalphad-allofuranose
CID 6420437
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
CID 349857
S-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-methylsulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 11709627
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,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
CID 134979979
[(2R)-2-[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 11034616
[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 75412225
[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 97359067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](C)SC(C)=O.
What is the InChIKey of 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?
The InChIKey is SKQCZIMFQZPMNO-WAWIWLGASA-N. The full InChI is InChI=1S/C12H20O5S/c1-6(18-7(2)13)8-9(14-5)10-11(15-8)17-12(3,4)16-10/h6,8-11H,1-5H3/t6-,8+,9-,10+,11+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 276.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10516607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).