[3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate

C16H16O5S2 — CID 14895415

IUPAC[3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate
SMILESCSC1(SC)C(=O)C(OC(C)=O)=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16O5S2/c1-9(17)21-14-7-11(16(22-2,23-3)15(14)18)10-4-5-12-13(6-10)20-8-19-12/h4-7,11H,8H2,1-3H3
InChIKeyKFVJVGIVGCQAEV-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.95
Rot. Bonds4

About [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate

[3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate (PubChem CID 14895415) has the molecular formula C16H16O5S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate
PubChem CID14895415
Molecular FormulaC16H16O5S2
Molecular Weight352.43 g/mol
Exact Mass352.04
IUPAC Name[3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate
SMILESCSC1(SC)C(=O)C(OC(C)=O)=CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16O5S2/c1-9(17)21-14-7-11(16(22-2,23-3)15(14)18)10-4-5-12-13(6-10)20-8-19-12/h4-7,11H,8H2,1-3H3
InChIKeyKFVJVGIVGCQAEV-UHFFFAOYSA-N
XLogP2.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate (CID 14895415) is [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate is CSC1(SC)C(=O)C(OC(C)=O)=CC1c1ccc2c(c1)OCO2.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate?
The InChIKey is KFVJVGIVGCQAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S2/c1-9(17)21-14-7-11(16(22-2,23-3)15(14)18)10-4-5-12-13(6-10)20-8-19-12/h4-7,11H,8H2,1-3H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate?
[3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate has a molecular weight of 352.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-4,4-bis(methylsulfanyl)-5-oxocyclopenten-1-yl] acetate is sourced from PubChem (CID 14895415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).