1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one

C11H17NOS — CID 58018056

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1nc(C)sc1C
InChIInChI=1S/C11H17NOS/c1-4-5-6-7-10(13)11-8(2)14-9(3)12-11/h4-7H2,1-3H3
InChIKeyIPNVDOXGYBFHFX-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.52
Rot. Bonds5

About 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one

1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one (PubChem CID 58018056) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one
PubChem CID58018056
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one
SMILESCCCCCC(=O)c1nc(C)sc1C
InChIInChI=1S/C11H17NOS/c1-4-5-6-7-10(13)11-8(2)14-9(3)12-11/h4-7H2,1-3H3
InChIKeyIPNVDOXGYBFHFX-UHFFFAOYSA-N
XLogP3.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one (CID 58018056) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one is CCCCCC(=O)c1nc(C)sc1C.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one?
The InChIKey is IPNVDOXGYBFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-4-5-6-7-10(13)11-8(2)14-9(3)12-11/h4-7H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one?
1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one has a molecular weight of 211.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)hexan-1-one is sourced from PubChem (CID 58018056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).