S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate

C11H10O5S — CID 91758120

IUPACS-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H10O5S/c1-5(12)17-4-11-3-2-6(16-11)7-8(11)10(14)15-9(7)13/h2-3,6-8H,4H2,1H3/t6-,7-,8+,11-/m0/s1
InChIKeyXQOJZNDGHYALQC-SDCKUUTBSA-N
MW254.26 g/mol
LogP0.29
Rot. Bonds2

About S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate

S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate (PubChem CID 91758120) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate
PubChem CID91758120
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC NameS-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C11H10O5S/c1-5(12)17-4-11-3-2-6(16-11)7-8(11)10(14)15-9(7)13/h2-3,6-8H,4H2,1H3/t6-,7-,8+,11-/m0/s1
InChIKeyXQOJZNDGHYALQC-SDCKUUTBSA-N
XLogP0.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate?
The IUPAC name of S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate (CID 91758120) is S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate is CC(=O)SC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate?
The InChIKey is XQOJZNDGHYALQC-SDCKUUTBSA-N. The full InChI is InChI=1S/C11H10O5S/c1-5(12)17-4-11-3-2-6(16-11)7-8(11)10(14)15-9(7)13/h2-3,6-8H,4H2,1H3/t6-,7-,8+,11-/m0/s1.
What are the key properties of S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate?
S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate has a molecular weight of 254.26 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl] ethanethioate is sourced from PubChem (CID 91758120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).