5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one

C17H22O4S — CID 18716225

IUPAC5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC1C(CSc2ccccc2)C(=O)OC1C1COC(C)(C)O1
InChIInChI=1S/C17H22O4S/c1-11-13(10-22-12-7-5-4-6-8-12)16(18)20-15(11)14-9-19-17(2,3)21-14/h4-8,11,13-15H,9-10H2,1-3H3
InChIKeyIHNIHVFRBIQBGV-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.11
Rot. Bonds4

About 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one

5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one (PubChem CID 18716225) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
PubChem CID18716225
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
SMILESCC1C(CSc2ccccc2)C(=O)OC1C1COC(C)(C)O1
InChIInChI=1S/C17H22O4S/c1-11-13(10-22-12-7-5-4-6-8-12)16(18)20-15(11)14-9-19-17(2,3)21-14/h4-8,11,13-15H,9-10H2,1-3H3
InChIKeyIHNIHVFRBIQBGV-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one 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

Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
(3aS,5S,7S,7aR)-5-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-[(2R)-6-oxoheptan-2-yl]-3-(phenylsulfanylmethyl)-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 394129
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 45029453
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
4-[5-Ethyl-3-methyl-4-(phenylsulfanylmethyl)oxolan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 18716219
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
(3aR,4R)-4-ethyl-6-phenylsulfanyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 59943995
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
[(4S,7S,7aR)-6-(butoxymethyl)-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-7-yl] acetate
CID 71167537

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one?
The IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one (CID 18716225) is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one is CC1C(CSc2ccccc2)C(=O)OC1C1COC(C)(C)O1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one?
The InChIKey is IHNIHVFRBIQBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-11-13(10-22-12-7-5-4-6-8-12)16(18)20-15(11)14-9-19-17(2,3)21-14/h4-8,11,13-15H,9-10H2,1-3H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one?
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one has a molecular weight of 322.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 18716225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).