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

C16H18O3S — CID 19000672

IUPAC1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCC1(C)OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C16H18O3S/c1-16(2)18-14-9-8-12(15(14)19-16)13(17)10-20-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3
InChIKeyRZPAHHCGGQGQDG-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.20
Rot. Bonds4

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

1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (PubChem CID 19000672) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
PubChem CID19000672
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCC1(C)OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C16H18O3S/c1-16(2)18-14-9-8-12(15(14)19-16)13(17)10-20-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3
InChIKeyRZPAHHCGGQGQDG-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (CID 19000672) is 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is CC1(C)OC2CC=C(C(=O)CSc3ccccc3)C2O1.
What is the InChIKey of 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The InChIKey is RZPAHHCGGQGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-16(2)18-14-9-8-12(15(14)19-16)13(17)10-20-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone has a molecular weight of 290.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 19000672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).