(2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one

C12H14O2S — CID 101431520

IUPAC(2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one
SMILESC[C@]1(c2cccs2)C[C@@]12CCCC(=O)O2
InChIInChI=1S/C12H14O2S/c1-11(9-4-3-7-15-9)8-12(11)6-2-5-10(13)14-12/h3-4,7H,2,5-6,8H2,1H3/t11-,12+/m1/s1
InChIKeyOLGVYAYUGKSWCA-NEPJUHHUSA-N
MW222.31 g/mol
LogP2.88
Rot. Bonds1

About (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one

(2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one (PubChem CID 101431520) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one.

Molecular Properties

Compound Name(2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one
PubChem CID101431520
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one
SMILESC[C@]1(c2cccs2)C[C@@]12CCCC(=O)O2
InChIInChI=1S/C12H14O2S/c1-11(9-4-3-7-15-9)8-12(11)6-2-5-10(13)14-12/h3-4,7H,2,5-6,8H2,1H3/t11-,12+/m1/s1
InChIKeyOLGVYAYUGKSWCA-NEPJUHHUSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

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CID 54201898
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CID 118886955
(2R)-2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one
CID 6604469
2-(1-bicyclo[2.2.2]octanyl)thiophene
CID 140617889
dimethyl-(1-thiophen-2-ylcyclopentyl)phosphane
CID 175478695
methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate
CID 134967494
2-methyl-2-thiophen-2-yl-1,3-dioxole
CID 141238164
2-methyl-2-thiophen-2-ylpiperidine
CID 83530082
3-methyl-3-thiophen-2-ylpyrrolidine
CID 62355172
6,6-diphenyloxan-2-one
CID 14144368
(1-thiophen-2-ylcyclopropyl) formate
CID 57171999

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one?
The IUPAC name of (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one (CID 101431520) is (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one.
What is the SMILES notation for (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one?
The canonical SMILES for (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one is C[C@]1(c2cccs2)C[C@@]12CCCC(=O)O2.
What is the InChIKey of (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one?
The InChIKey is OLGVYAYUGKSWCA-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H14O2S/c1-11(9-4-3-7-15-9)8-12(11)6-2-5-10(13)14-12/h3-4,7H,2,5-6,8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one?
(2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one has a molecular weight of 222.31 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-2-thiophen-2-yl-4-oxaspiro[2.5]octan-5-one is sourced from PubChem (CID 101431520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).