3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile

C14H17NO4S — CID 103466442

IUPAC3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOCC(O)(c1ccccc1)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c1-19-10-14(16,12-5-3-2-4-6-12)13(9-15)7-8-20(17,18)11-13/h2-6,16H,7-8,10-11H2,1H3
InChIKeyJTMYADJSFGUFII-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.85
Rot. Bonds4

About 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile

3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 103466442) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID103466442
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOCC(O)(c1ccccc1)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO4S/c1-19-10-14(16,12-5-3-2-4-6-12)13(9-15)7-8-20(17,18)11-13/h2-6,16H,7-8,10-11H2,1H3
InChIKeyJTMYADJSFGUFII-UHFFFAOYSA-N
XLogP0.85
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile (CID 103466442) is 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile is COCC(O)(c1ccccc1)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is JTMYADJSFGUFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-10-14(16,12-5-3-2-4-6-12)13(9-15)7-8-20(17,18)11-13/h2-6,16H,7-8,10-11H2,1H3.
What are the key properties of 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 103466442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).