8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C13H15NO2S — CID 12595544

IUPAC8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2cccs2)CCC2(CC1)OCCO2
InChIInChI=1S/C13H15NO2S/c14-10-12(11-2-1-9-17-11)3-5-13(6-4-12)15-7-8-16-13/h1-2,9H,3-8H2
InChIKeyZYSLMLVZXZLRMH-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.83
Rot. Bonds1

About 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 12595544) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID12595544
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(c2cccs2)CCC2(CC1)OCCO2
InChIInChI=1S/C13H15NO2S/c14-10-12(11-2-1-9-17-11)3-5-13(6-4-12)15-7-8-16-13/h1-2,9H,3-8H2
InChIKeyZYSLMLVZXZLRMH-UHFFFAOYSA-N
XLogP2.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 12595544) is 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(c2cccs2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is ZYSLMLVZXZLRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c14-10-12(11-2-1-9-17-11)3-5-13(6-4-12)15-7-8-16-13/h1-2,9H,3-8H2.
What are the key properties of 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thiophen-2-yl-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 12595544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).