4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole

C12H17NOS — CID 57353874

IUPAC4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole
SMILESCc1csc([C@H]2O[C@@]23CCCC[C@@H]3C)n1
InChIInChI=1S/C12H17NOS/c1-8-5-3-4-6-12(8)10(14-12)11-13-9(2)7-15-11/h7-8,10H,3-6H2,1-2H3/t8-,10+,12+/m0/s1
InChIKeyBDVZZGIGUMXTCM-MKPLZMMCSA-N
MW223.34 g/mol
LogP3.47
Rot. Bonds1

About 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole

4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole (PubChem CID 57353874) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole
PubChem CID57353874
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole
SMILESCc1csc([C@H]2O[C@@]23CCCC[C@@H]3C)n1
InChIInChI=1S/C12H17NOS/c1-8-5-3-4-6-12(8)10(14-12)11-13-9(2)7-15-11/h7-8,10H,3-6H2,1-2H3/t8-,10+,12+/m0/s1
InChIKeyBDVZZGIGUMXTCM-MKPLZMMCSA-N
XLogP3.47
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole (CID 57353874) is 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole is Cc1csc([C@H]2O[C@@]23CCCC[C@@H]3C)n1.
What is the InChIKey of 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole?
The InChIKey is BDVZZGIGUMXTCM-MKPLZMMCSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-5-3-4-6-12(8)10(14-12)11-13-9(2)7-15-11/h7-8,10H,3-6H2,1-2H3/t8-,10+,12+/m0/s1.
What are the key properties of 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole?
4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole has a molecular weight of 223.34 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2S,3R,4S)-4-methyl-1-oxaspiro[2.5]octan-2-yl]-1,3-thiazole is sourced from PubChem (CID 57353874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).