3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile

C11H19NO4S — CID 115338391

IUPAC3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOCC(O)(C(C)C)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-9(2)11(13,7-16-3)10(6-12)4-5-17(14,15)8-10/h9,13H,4-5,7-8H2,1-3H3
InChIKeyUHVJCPBZKIVAHJ-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.35
Rot. Bonds4

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

3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115338391) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
PubChem CID115338391
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
SMILESCOCC(O)(C(C)C)C1(C#N)CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-9(2)11(13,7-16-3)10(6-12)4-5-17(14,15)8-10/h9,13H,4-5,7-8H2,1-3H3
InChIKeyUHVJCPBZKIVAHJ-UHFFFAOYSA-N
XLogP0.35
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile (CID 115338391) is 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile is COCC(O)(C(C)C)C1(C#N)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is UHVJCPBZKIVAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-9(2)11(13,7-16-3)10(6-12)4-5-17(14,15)8-10/h9,13H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile?
3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 261.34 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115338391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).