octan-2-yl 1,3-thiazole-2-carboxylate

C12H19NO2S — CID 174358733

IUPACoctan-2-yl 1,3-thiazole-2-carboxylate
SMILESCCCCCCC(C)OC(=O)c1nccs1
InChIInChI=1S/C12H19NO2S/c1-3-4-5-6-7-10(2)15-12(14)11-13-8-9-16-11/h8-10H,3-7H2,1-2H3
InChIKeyJRDWXADFACQTNA-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.66
Rot. Bonds7

About octan-2-yl 1,3-thiazole-2-carboxylate

octan-2-yl 1,3-thiazole-2-carboxylate (PubChem CID 174358733) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is octan-2-yl 1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 1,3-thiazole-2-carboxylate
PubChem CID174358733
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Nameoctan-2-yl 1,3-thiazole-2-carboxylate
SMILESCCCCCCC(C)OC(=O)c1nccs1
InChIInChI=1S/C12H19NO2S/c1-3-4-5-6-7-10(2)15-12(14)11-13-8-9-16-11/h8-10H,3-7H2,1-2H3
InChIKeyJRDWXADFACQTNA-UHFFFAOYSA-N
XLogP3.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.66
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

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
octan-2-yl 2-(aminomethyl)-1,3-thiazole-4-carboxylate
CID 66379953
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-chloropyridine-3-carboxylate
CID 116628358
[(1R)-1-(1,3-thiazol-2-yl)octyl] butanoate
CID 10684418
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
1-(1,3-thiazol-2-yl)octan-1-ol
CID 10943825

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 1,3-thiazole-2-carboxylate?
The IUPAC name of octan-2-yl 1,3-thiazole-2-carboxylate (CID 174358733) is octan-2-yl 1,3-thiazole-2-carboxylate.
What is the SMILES notation for octan-2-yl 1,3-thiazole-2-carboxylate?
The canonical SMILES for octan-2-yl 1,3-thiazole-2-carboxylate is CCCCCCC(C)OC(=O)c1nccs1.
What is the InChIKey of octan-2-yl 1,3-thiazole-2-carboxylate?
The InChIKey is JRDWXADFACQTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-4-5-6-7-10(2)15-12(14)11-13-8-9-16-11/h8-10H,3-7H2,1-2H3.
What are the key properties of octan-2-yl 1,3-thiazole-2-carboxylate?
octan-2-yl 1,3-thiazole-2-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 1,3-thiazole-2-carboxylate is sourced from PubChem (CID 174358733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).