methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate

C15H20O4S — CID 54383167

IUPACmethyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(SC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C15H20O4S/c1-15(2)18-9-12(19-15)10-20-13-6-4-11(5-7-13)8-14(16)17-3/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyVBJIMULQPJGODN-GFCCVEGCSA-N
MW296.39 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate

methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate (PubChem CID 54383167) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate
PubChem CID54383167
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Namemethyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(SC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C15H20O4S/c1-15(2)18-9-12(19-15)10-20-13-6-4-11(5-7-13)8-14(16)17-3/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyVBJIMULQPJGODN-GFCCVEGCSA-N
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate with MolForge

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Related Compounds

Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
Methyl 2-(4-(methylthio)phenyl)acetate
CID 12067662
Ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate
CID 20814960
Ethyl(3-fluoro-4-methylsulfanylphenyl)acetate
CID 58860846
Ethyl 2-(4-ethylsulfanyl-2-fluorophenyl)acetate
CID 71283803
Ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate
CID 71283904
Ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate
CID 71283945
Methyl 2-[2-fluoro-4-(2-methoxyethylsulfanyl)phenyl]acetate
CID 90344647
2-[2-[2-[6-Fluoro-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-3,5-dihydroinden-1-yl]acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 123797361
Ethyl 2,2-difluoro-2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate
CID 140317056
Ethane;methyl 2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetate
CID 144339216
Propan-2-yl 2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 153772083

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate (CID 54383167) is methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate is COC(=O)Cc1ccc(SC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate?
The InChIKey is VBJIMULQPJGODN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(2)18-9-12(19-15)10-20-13-6-4-11(5-7-13)8-14(16)17-3/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate?
methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate has a molecular weight of 296.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetate is sourced from PubChem (CID 54383167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).