S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H24O8S2 — CID 160816308

IUPACS-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)S.CC(=O)SC1CC2CC1C1C(=O)OC(=O)C21.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C11H12O4S.C9H8O3.C2H4OS/c1-4(12)16-7-3-5-2-6(7)9-8(5)10(13)15-11(9)14;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-2(3)4/h5-9H,2-3H2,1H3;1-2,4-7H,3H2;1H3,(H,3,4)
InChIKeySEYKWPPREWGBDZ-UHFFFAOYSA-N
MW480.56 g/mol
LogP1.96
Rot. Bonds1

About S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 160816308) has the molecular formula C22H24O8S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound NameS-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID160816308
Molecular FormulaC22H24O8S2
Molecular Weight480.56 g/mol
Exact Mass480.09
IUPAC NameS-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=O)S.CC(=O)SC1CC2CC1C1C(=O)OC(=O)C21.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C11H12O4S.C9H8O3.C2H4OS/c1-4(12)16-7-3-5-2-6(7)9-8(5)10(13)15-11(9)14;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-2(3)4/h5-9H,2-3H2,1H3;1-2,4-7H,3H2;1H3,(H,3,4)
InChIKeySEYKWPPREWGBDZ-UHFFFAOYSA-N
XLogP1.96
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 160816308) is S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(=O)S.CC(=O)SC1CC2CC1C1C(=O)OC(=O)C21.O=C1OC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is SEYKWPPREWGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S.C9H8O3.C2H4OS/c1-4(12)16-7-3-5-2-6(7)9-8(5)10(13)15-11(9)14;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-2(3)4/h5-9H,2-3H2,1H3;1-2,4-7H,3H2;1H3,(H,3,4).
What are the key properties of S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 480.56 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) ethanethioate;ethanethioic S-acid;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 160816308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).