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

C16H18O4S — CID 19000628

IUPAC1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCOC1(C)OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C16H18O4S/c1-16(18-2)19-14-9-8-12(15(14)20-16)13(17)10-21-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3
InChIKeyNJJPEMXHTVBVTQ-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.78
Rot. Bonds5

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

1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (PubChem CID 19000628) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
PubChem CID19000628
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone
SMILESCOC1(C)OC2CC=C(C(=O)CSc3ccccc3)C2O1
InChIInChI=1S/C16H18O4S/c1-16(18-2)19-14-9-8-12(15(14)20-16)13(17)10-21-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3
InChIKeyNJJPEMXHTVBVTQ-UHFFFAOYSA-N
XLogP2.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone (CID 19000628) is 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is COC1(C)OC2CC=C(C(=O)CSc3ccccc3)C2O1.
What is the InChIKey of 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
The InChIKey is NJJPEMXHTVBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-16(18-2)19-14-9-8-12(15(14)20-16)13(17)10-21-11-6-4-3-5-7-11/h3-8,14-15H,9-10H2,1-2H3.
What are the key properties of 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone?
1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone has a molecular weight of 306.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 19000628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).