benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate

C14H18O5S — CID 117272507

IUPACbenzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESO=C(CC1(O)CCS(=O)(=O)CC1)OCc1ccccc1
InChIInChI=1S/C14H18O5S/c15-13(19-11-12-4-2-1-3-5-12)10-14(16)6-8-20(17,18)9-7-14/h1-5,16H,6-11H2
InChIKeyALUQEXRMKBRCDG-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.06
Rot. Bonds4

About benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate

benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (PubChem CID 117272507) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
PubChem CID117272507
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namebenzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESO=C(CC1(O)CCS(=O)(=O)CC1)OCc1ccccc1
InChIInChI=1S/C14H18O5S/c15-13(19-11-12-4-2-1-3-5-12)10-14(16)6-8-20(17,18)9-7-14/h1-5,16H,6-11H2
InChIKeyALUQEXRMKBRCDG-UHFFFAOYSA-N
XLogP1.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(2-oxo-2-phenylmethoxyethyl)piperidine-4-carboxylic acid
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benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
benzyl 2-triphenylsilylacetate
CID 134956777
benzyl 2-aminoacetate
CID 122130027
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
phenyl 2-(1-hydroxycyclohexyl)acetate
CID 57448980
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-aminoacetate;hydrochloride
CID 11701227

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The IUPAC name of benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (CID 117272507) is benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.
What is the SMILES notation for benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The canonical SMILES for benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate is O=C(CC1(O)CCS(=O)(=O)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The InChIKey is ALUQEXRMKBRCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c15-13(19-11-12-4-2-1-3-5-12)10-14(16)6-8-20(17,18)9-7-14/h1-5,16H,6-11H2.
What are the key properties of benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate has a molecular weight of 298.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate is sourced from PubChem (CID 117272507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).