3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one

C11H17NO2S — CID 116708071

IUPAC3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
SMILESCCCC(OC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C11H17NO2S/c1-4-5-11(14-3)10(13)6-9-7-15-8(2)12-9/h7,11H,4-6H2,1-3H3
InChIKeyITEDTMYMCLGAJN-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.38
Rot. Bonds6

About 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one

3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one (PubChem CID 116708071) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one.

Molecular Properties

Compound Name3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
PubChem CID116708071
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
SMILESCCCC(OC)C(=O)Cc1csc(C)n1
InChIInChI=1S/C11H17NO2S/c1-4-5-11(14-3)10(13)6-9-7-15-8(2)12-9/h7,11H,4-6H2,1-3H3
InChIKeyITEDTMYMCLGAJN-UHFFFAOYSA-N
XLogP2.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-1-(4-methyl-1,3-thiazol-2-yl)hexan-2-one
CID 116708274
1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79495928
3-amino-6-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 116593839
3-ethyl-3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
CID 116747467
methyl 2-methyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoate
CID 43431437
1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 62799842
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
CID 43409386
N-(2,2-dimethoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110463239
N-methoxy-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60716850
3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-amine
CID 116718491
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
The IUPAC name of 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one (CID 116708071) is 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one.
What is the SMILES notation for 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
The canonical SMILES for 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one is CCCC(OC)C(=O)Cc1csc(C)n1.
What is the InChIKey of 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
The InChIKey is ITEDTMYMCLGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-4-5-11(14-3)10(13)6-9-7-15-8(2)12-9/h7,11H,4-6H2,1-3H3.
What are the key properties of 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one?
3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one has a molecular weight of 227.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one is sourced from PubChem (CID 116708071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).