(2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one

C16H16O3S — CID 132606431

IUPAC(2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one
SMILESO=C1C=CC2(C=C1)CCC[C@@H](CC(=O)c1cccs1)O2
InChIInChI=1S/C16H16O3S/c17-12-5-8-16(9-6-12)7-1-3-13(19-16)11-14(18)15-4-2-10-20-15/h2,4-6,8-10,13H,1,3,7,11H2/t13-/m0/s1
InChIKeyQIHGXAGMVBLRIJ-ZDUSSCGKSA-N
MW288.37 g/mol
LogP3.32
Rot. Bonds3

About (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one

(2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one (PubChem CID 132606431) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one.

Molecular Properties

Compound Name(2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one
PubChem CID132606431
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one
SMILESO=C1C=CC2(C=C1)CCC[C@@H](CC(=O)c1cccs1)O2
InChIInChI=1S/C16H16O3S/c17-12-5-8-16(9-6-12)7-1-3-13(19-16)11-14(18)15-4-2-10-20-15/h2,4-6,8-10,13H,1,3,7,11H2/t13-/m0/s1
InChIKeyQIHGXAGMVBLRIJ-ZDUSSCGKSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3-difluorocyclopentyl)-1-thiophen-2-ylethanone
CID 130487423
2-pyrrolidin-2-yl-1-thiophen-2-ylethanone
CID 71755530
2-cyclopentylsulfanyl-1-thiophen-2-ylethanone
CID 2341406
2-(azetidin-3-yl)-1-thiophen-2-ylethanone
CID 116582435
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-thiophen-2-ylethanone
CID 66419552
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-2-ylbutanamide
CID 2530381
2-[cyclobutyl(2-hydroxyethyl)amino]-1-thiophen-2-ylethanone
CID 102864515
(1-methoxycyclobutyl)-thiophen-2-ylmethanone
CID 116707010
2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 95974386
1-thiophen-2-ylpropan-1-one
CID 26179
tert-butyl 2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)piperidine-1-carboxylate
CID 104892458
2-[dibromo-(2-oxo-2-thiophen-2-ylethyl)-λ4-tellanyl]-1-thiophen-2-ylethanone
CID 177424685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one?
The IUPAC name of (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one (CID 132606431) is (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one.
What is the SMILES notation for (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one?
The canonical SMILES for (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one is O=C1C=CC2(C=C1)CCC[C@@H](CC(=O)c1cccs1)O2.
What is the InChIKey of (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one?
The InChIKey is QIHGXAGMVBLRIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16O3S/c17-12-5-8-16(9-6-12)7-1-3-13(19-16)11-14(18)15-4-2-10-20-15/h2,4-6,8-10,13H,1,3,7,11H2/t13-/m0/s1.
What are the key properties of (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one?
(2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one has a molecular weight of 288.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxo-2-thiophen-2-ylethyl)-1-oxaspiro[5.5]undeca-7,10-dien-9-one is sourced from PubChem (CID 132606431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).