1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone

C13H16O3S — CID 14464201

IUPAC1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
SMILESCC1(C)OCC(C(=O)CSc2ccccc2)O1
InChIInChI=1S/C13H16O3S/c1-13(2)15-8-12(16-13)11(14)9-17-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyMFDDCDGKVIVKES-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.50
Rot. Bonds4

About 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone

1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone (PubChem CID 14464201) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
PubChem CID14464201
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
SMILESCC1(C)OCC(C(=O)CSc2ccccc2)O1
InChIInChI=1S/C13H16O3S/c1-13(2)15-8-12(16-13)11(14)9-17-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyMFDDCDGKVIVKES-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-dimethyl-1,3-dioxolan-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

Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
diethyl (4R,5R)-spiro[1,3-dioxolane-2,3'-2,4-dihydro-1,5-benzodithiepine]-4,5-dicarboxylate
CID 15440061
4-Phenylthiomethyl-1,3-dioxolan-2-one
CID 11195172
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(Z)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
CID 14464209
3,3-Dimethoxy-1-phenylsulfanylpentan-2-one
CID 15731024
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
CID 134923331
4-[Fluoro(phenylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 85956026
1-Phenylthio-3-acetoxy-2-butanone
CID 536862

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone (CID 14464201) is 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone is CC1(C)OCC(C(=O)CSc2ccccc2)O1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone?
The InChIKey is MFDDCDGKVIVKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2)15-8-12(16-13)11(14)9-17-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone?
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone has a molecular weight of 252.33 g/mol, XLogP of 2.50, 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-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 14464201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).