(4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one

C13H17NO2S — CID 746576

IUPAC(4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
SMILESCc1nc([C@@H]2CC(=O)OC23CCCCC3)cs1
InChIInChI=1S/C13H17NO2S/c1-9-14-11(8-17-9)10-7-12(15)16-13(10)5-3-2-4-6-13/h8,10H,2-7H2,1H3/t10-/m0/s1
InChIKeyIXPUKCIEWPWDEO-JTQLQIEISA-N
MW251.35 g/mol
LogP3.18
Rot. Bonds1

About (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one

(4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one (PubChem CID 746576) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
PubChem CID746576
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
SMILESCc1nc([C@@H]2CC(=O)OC23CCCCC3)cs1
InChIInChI=1S/C13H17NO2S/c1-9-14-11(8-17-9)10-7-12(15)16-13(10)5-3-2-4-6-13/h8,10H,2-7H2,1H3/t10-/m0/s1
InChIKeyIXPUKCIEWPWDEO-JTQLQIEISA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one (CID 746576) is (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one is Cc1nc([C@@H]2CC(=O)OC23CCCCC3)cs1.
What is the InChIKey of (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one?
The InChIKey is IXPUKCIEWPWDEO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-14-11(8-17-9)10-7-12(15)16-13(10)5-3-2-4-6-13/h8,10H,2-7H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one?
(4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one has a molecular weight of 251.35 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 746576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).