(3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]

C13H16N2OS — CID 167789167

IUPAC(3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]
SMILESc1csc(C2=NC3(C[C@H]4CCC[C@H]4C3)ON2)c1
InChIInChI=1S/C13H16N2OS/c1-3-9-7-13(8-10(9)4-1)14-12(15-16-13)11-5-2-6-17-11/h2,5-6,9-10H,1,3-4,7-8H2,(H,14,15)/t9-,10+,13?
InChIKeyJAELXZZVNJDCHT-HWYHXSKPSA-N
MW248.35 g/mol
LogP2.94
Rot. Bonds1

About (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]

(3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole] (PubChem CID 167789167) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole].

Molecular Properties

Compound Name(3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]
PubChem CID167789167
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]
SMILESc1csc(C2=NC3(C[C@H]4CCC[C@H]4C3)ON2)c1
InChIInChI=1S/C13H16N2OS/c1-3-9-7-13(8-10(9)4-1)14-12(15-16-13)11-5-2-6-17-11/h2,5-6,9-10H,1,3-4,7-8H2,(H,14,15)/t9-,10+,13?
InChIKeyJAELXZZVNJDCHT-HWYHXSKPSA-N
XLogP2.94
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]?
The IUPAC name of (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole] (CID 167789167) is (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole].
What is the SMILES notation for (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]?
The canonical SMILES for (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole] is c1csc(C2=NC3(C[C@H]4CCC[C@H]4C3)ON2)c1.
What is the InChIKey of (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]?
The InChIKey is JAELXZZVNJDCHT-HWYHXSKPSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-9-7-13(8-10(9)4-1)14-12(15-16-13)11-5-2-6-17-11/h2,5-6,9-10H,1,3-4,7-8H2,(H,14,15)/t9-,10+,13?.
What are the key properties of (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole]?
(3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole] has a molecular weight of 248.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3'-thiophen-2-ylspiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,5'-2H-1,2,4-oxadiazole] is sourced from PubChem (CID 167789167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).