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

C13H15NO3S — CID 113290041

IUPAC3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)Cc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO3S/c14-9-13(6-7-18(16,17)10-13)12(15)8-11-4-2-1-3-5-11/h1-5,12,15H,6-8,10H2
InChIKeyMPPPFXZWHUIJSW-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.92
Rot. Bonds3

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

3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 113290041) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID113290041
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
SMILESN#CC1(C(O)Cc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO3S/c14-9-13(6-7-18(16,17)10-13)12(15)8-11-4-2-1-3-5-11/h1-5,12,15H,6-8,10H2
InChIKeyMPPPFXZWHUIJSW-UHFFFAOYSA-N
XLogP0.92
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile (CID 113290041) is 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile is N#CC1(C(O)Cc2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is MPPPFXZWHUIJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c14-9-13(6-7-18(16,17)10-13)12(15)8-11-4-2-1-3-5-11/h1-5,12,15H,6-8,10H2.
What are the key properties of 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile?
3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 265.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 113290041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).