methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C16H22O5S — CID 15127655

IUPACmethyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C(O)CCSc2ccccc2)COC(C)(C)O1
InChIInChI=1S/C16H22O5S/c1-15(2)20-11-16(21-15,14(18)19-3)13(17)9-10-22-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3
InChIKeyLQYRQZOAELHLOZ-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.22
Rot. Bonds6

About methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 15127655) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID15127655
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Namemethyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)C1(C(O)CCSc2ccccc2)COC(C)(C)O1
InChIInChI=1S/C16H22O5S/c1-15(2)20-11-16(21-15,14(18)19-3)13(17)9-10-22-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3
InChIKeyLQYRQZOAELHLOZ-UHFFFAOYSA-N
XLogP2.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate 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

S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
CID 59765839
ethyl (4R,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolane-4-carboxylate
CID 11013190
ethyl (2R,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 11460239
(3R,4S,5S)-3-(benzenesulfonylmethyl)-4-hydroxy-5-methyloxolan-2-one
CID 60143515
ethyl (2S,3R)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 102092209
ethyl (2S,3R)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 102092210
methyl (2S)-5,6-dimethoxy-5,6-dimethyl-2-(3-phenylsulfanylpropyl)-1,4-dioxane-2-carboxylate
CID 134832786
ethyl (2S,3S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylpentanoate
CID 134918360
ethyl (2S,3S)-2-hydroxy-3-phenylsulfanylcarbonylpentanoate
CID 134918504
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one
CID 139091577
(3S,4S,5R)-4-hydroxy-3-phenylsulfanyl-5-propan-2-yloxolan-2-one
CID 139091578

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 15127655) is methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)C1(C(O)CCSc2ccccc2)COC(C)(C)O1.
What is the InChIKey of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is LQYRQZOAELHLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-15(2)20-11-16(21-15,14(18)19-3)13(17)9-10-22-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3.
What are the key properties of methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 326.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxy-3-phenylsulfanylpropyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 15127655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).