3-(4-methoxybutyl)-1,3-thiazol-2-one

C8H13NO2S — CID 115749775

IUPAC3-(4-methoxybutyl)-1,3-thiazol-2-one
SMILESCOCCCCn1ccsc1=O
InChIInChI=1S/C8H13NO2S/c1-11-6-3-2-4-9-5-7-12-8(9)10/h5,7H,2-4,6H2,1H3
InChIKeyMLCKFXNWCCJKBO-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.34
Rot. Bonds5

About 3-(4-methoxybutyl)-1,3-thiazol-2-one

3-(4-methoxybutyl)-1,3-thiazol-2-one (PubChem CID 115749775) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-methoxybutyl)-1,3-thiazol-2-one
PubChem CID115749775
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-(4-methoxybutyl)-1,3-thiazol-2-one
SMILESCOCCCCn1ccsc1=O
InChIInChI=1S/C8H13NO2S/c1-11-6-3-2-4-9-5-7-12-8(9)10/h5,7H,2-4,6H2,1H3
InChIKeyMLCKFXNWCCJKBO-UHFFFAOYSA-N
XLogP1.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.34
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

3-(4-ethoxybutyl)-2H-1,3-thiazole
CID 57043680
3-(4-butoxybutyl)-2H-1,3-thiazole
CID 57077434
3-(4-Hydroxybutyl)-1,3-thiazol-2-one
CID 63312362
Methyl 4-(2-oxo-1,3-thiazol-3-yl)butanoate
CID 63312544
3-[3-(2-Methoxyethoxy)propyl]-1,3-thiazol-2-one
CID 103413341
3-(2-Butoxyethyl)-1,3-thiazol-2-one
CID 115659229
3-(3-Ethoxypropyl)-1,3-thiazol-2-one
CID 115659292
3-(3-Methoxypropyl)-1,3-thiazol-2-one
CID 115736833
3-[2-(Oxiran-2-yl)ethyl]-1,3-thiazol-2-one
CID 130575476
3-(Oxolan-3-ylmethyl)-1,3-thiazol-2-one
CID 130913906

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(4-methoxybutyl)-1,3-thiazol-2-one (CID 115749775) is 3-(4-methoxybutyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-methoxybutyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-methoxybutyl)-1,3-thiazol-2-one is COCCCCn1ccsc1=O.
What is the InChIKey of 3-(4-methoxybutyl)-1,3-thiazol-2-one?
The InChIKey is MLCKFXNWCCJKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-11-6-3-2-4-9-5-7-12-8(9)10/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-(4-methoxybutyl)-1,3-thiazol-2-one?
3-(4-methoxybutyl)-1,3-thiazol-2-one has a molecular weight of 187.26 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-1,3-thiazol-2-one is sourced from PubChem (CID 115749775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).