[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate

C15H25NO2S — CID 10684418

IUPAC[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate
SMILESCCCCCCC[C@@H](OC(=O)CCC)c1nccs1
InChIInChI=1S/C15H25NO2S/c1-3-5-6-7-8-10-13(15-16-11-12-19-15)18-14(17)9-4-2/h11-13H,3-10H2,1-2H3/t13-/m1/s1
InChIKeyIXWGVVBMCURPRU-CYBMUJFWSA-N
MW283.44 g/mol
LogP4.89
Rot. Bonds10

About [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate

[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate (PubChem CID 10684418) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate.

Molecular Properties

Compound Name[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate
PubChem CID10684418
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate
SMILESCCCCCCC[C@@H](OC(=O)CCC)c1nccs1
InChIInChI=1S/C15H25NO2S/c1-3-5-6-7-8-10-13(15-16-11-12-19-15)18-14(17)9-4-2/h11-13H,3-10H2,1-2H3/t13-/m1/s1
InChIKeyIXWGVVBMCURPRU-CYBMUJFWSA-N
XLogP4.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-thiazol-2-yl)octan-1-ol
CID 10943825
2-tetradecan-7-yl-1,3-thiazole
CID 130410551
[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10693883
[(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10575830
[(1R)-1-(1,3-thiazol-2-yl)heptyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10597935
2-fluoro-1-(1,3-thiazol-2-yl)heptan-1-ol
CID 137426861
octan-2-yl 1,3-thiazole-2-carboxylate
CID 174358733
[(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10691613
pentadecan-8-yl butanoate
CID 164875629
N-ethyl-1-(1,3-thiazol-2-yl)decan-1-amine
CID 114078531
nonan-2-yl butanoate
CID 551252
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate?
The IUPAC name of [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate (CID 10684418) is [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate.
What is the SMILES notation for [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate?
The canonical SMILES for [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate is CCCCCCC[C@@H](OC(=O)CCC)c1nccs1.
What is the InChIKey of [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate?
The InChIKey is IXWGVVBMCURPRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-3-5-6-7-8-10-13(15-16-11-12-19-15)18-14(17)9-4-2/h11-13H,3-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate?
[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate has a molecular weight of 283.44 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate is sourced from PubChem (CID 10684418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).