3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile

C15H19NO3S — CID 115338353

IUPAC3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCCC(O)(Cc1ccccc1)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO3S/c1-2-15(17,10-13-6-4-3-5-7-13)14(11-16)8-9-20(18,19)12-14/h3-7,17H,2,8-10,12H2,1H3
InChIKeyGJGMLVOECGWERE-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.70
Rot. Bonds4

About 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile

3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338353) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338353
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCCC(O)(Cc1ccccc1)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C15H19NO3S/c1-2-15(17,10-13-6-4-3-5-7-13)14(11-16)8-9-20(18,19)12-14/h3-7,17H,2,8-10,12H2,1H3
InChIKeyGJGMLVOECGWERE-UHFFFAOYSA-N
XLogP1.70
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile (CID 115338353) is 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile is CCC(O)(Cc1ccccc1)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is GJGMLVOECGWERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-15(17,10-13-6-4-3-5-7-13)14(11-16)8-9-20(18,19)12-14/h3-7,17H,2,8-10,12H2,1H3.
What are the key properties of 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).