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

C16H22O4S — CID 54463351

IUPACmethyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H22O4S/c1-16(2)19-11-13(20-16)8-9-21-14-6-4-12(5-7-14)10-15(17)18-3/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyXDDPNQFCKZMMHV-ZDUSSCGKSA-N
MW310.42 g/mol
LogP3.04
Rot. Bonds6

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

methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate (PubChem CID 54463351) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate
PubChem CID54463351
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namemethyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(SCC[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C16H22O4S/c1-16(2)19-11-13(20-16)8-9-21-14-6-4-12(5-7-14)10-15(17)18-3/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1
InChIKeyXDDPNQFCKZMMHV-ZDUSSCGKSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ethyl (4-(methylthio)phenyl)acetate
CID 10512649
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
Ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate
CID 20814960
Ethyl 2-(4-ethylsulfanyl-2-fluorophenyl)acetate
CID 71283803
Ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate
CID 71283904
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
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 142347406
Ethyl phenyl(phenylsulfanyl)acetate
CID 5149189
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
(5-Ethyl-2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-phenylacetate
CID 13801147
Ethyl 2-oxo-4-phenyl-1,3-oxathiolane-5-carboxylate
CID 85113273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate (CID 54463351) is methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate is COC(=O)Cc1ccc(SCC[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate?
The InChIKey is XDDPNQFCKZMMHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22O4S/c1-16(2)19-11-13(20-16)8-9-21-14-6-4-12(5-7-14)10-15(17)18-3/h4-7,13H,8-11H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate?
methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate has a molecular weight of 310.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethylsulfanyl]phenyl]acetate is sourced from PubChem (CID 54463351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).