(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate

C10H14O4S — CID 538026

IUPAC(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate
SMILESCC(=O)OC1CCC2C=CCC1S2(=O)=O
InChIInChI=1S/C10H14O4S/c1-7(11)14-9-6-5-8-3-2-4-10(9)15(8,12)13/h2-3,8-10H,4-6H2,1H3
InChIKeyHIMBHQCMNCWARI-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.82
Rot. Bonds1

About (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate

(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate (PubChem CID 538026) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate.

Molecular Properties

Compound Name(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate
PubChem CID538026
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate
SMILESCC(=O)OC1CCC2C=CCC1S2(=O)=O
InChIInChI=1S/C10H14O4S/c1-7(11)14-9-6-5-8-3-2-4-10(9)15(8,12)13/h2-3,8-10H,4-6H2,1H3
InChIKeyHIMBHQCMNCWARI-UHFFFAOYSA-N
XLogP0.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-Thiabicyclo[3.3.1]non-2-ene, 6-methoxy-9,9-dioxide
CID 556740
9-Thiabicyclo[3.3.1]non-6-en-2-yl acetate
CID 13598697

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate?
The IUPAC name of (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate (CID 538026) is (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate.
What is the SMILES notation for (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate?
The canonical SMILES for (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate is CC(=O)OC1CCC2C=CCC1S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate?
The InChIKey is HIMBHQCMNCWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-7(11)14-9-6-5-8-3-2-4-10(9)15(8,12)13/h2-3,8-10H,4-6H2,1H3.
What are the key properties of (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate?
(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate has a molecular weight of 230.28 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9lambda6-thiabicyclo[3.3.1]non-6-en-2-yl) acetate is sourced from PubChem (CID 538026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).