1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone

C15H16O3S — CID 19000567

IUPAC1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCC1OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C15H16O3S/c1-10-17-14-8-7-12(15(14)18-10)13(16)9-19-11-5-3-2-4-6-11/h2-7,10,14-15H,8-9H2,1H3
InChIKeyKPJUWGHXOSORPJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.81
Rot. Bonds4

About 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone

1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (PubChem CID 19000567) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
PubChem CID19000567
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCC1OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C15H16O3S/c1-10-17-14-8-7-12(15(14)18-10)13(16)9-19-11-5-3-2-4-6-11/h2-7,10,14-15H,8-9H2,1H3
InChIKeyKPJUWGHXOSORPJ-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (CID 19000567) is 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is CC1OC2CC=C(C(=O)CSc3ccccc3)C2O1.
What is the InChIKey of 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The InChIKey is KPJUWGHXOSORPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-10-17-14-8-7-12(15(14)18-10)13(16)9-19-11-5-3-2-4-6-11/h2-7,10,14-15H,8-9H2,1H3.
What are the key properties of 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone has a molecular weight of 276.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 19000567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).