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

C9H13NO2S — CID 104623628

IUPAC3-(4-oxohexyl)-1,3-thiazol-2-one
SMILESCCC(=O)CCCn1ccsc1=O
InChIInChI=1S/C9H13NO2S/c1-2-8(11)4-3-5-10-6-7-13-9(10)12/h6-7H,2-5H2,1H3
InChIKeyJLDLPHZZJDGYOD-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.67
Rot. Bonds5

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

3-(4-oxohexyl)-1,3-thiazol-2-one (PubChem CID 104623628) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(4-oxohexyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(4-oxohexyl)-1,3-thiazol-2-one
PubChem CID104623628
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-(4-oxohexyl)-1,3-thiazol-2-one
SMILESCCC(=O)CCCn1ccsc1=O
InChIInChI=1S/C9H13NO2S/c1-2-8(11)4-3-5-10-6-7-13-9(10)12/h6-7H,2-5H2,1H3
InChIKeyJLDLPHZZJDGYOD-UHFFFAOYSA-N
XLogP1.67
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxohexyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(4-oxohexyl)-1,3-thiazol-2-one (CID 104623628) is 3-(4-oxohexyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(4-oxohexyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(4-oxohexyl)-1,3-thiazol-2-one is CCC(=O)CCCn1ccsc1=O.
What is the InChIKey of 3-(4-oxohexyl)-1,3-thiazol-2-one?
The InChIKey is JLDLPHZZJDGYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-8(11)4-3-5-10-6-7-13-9(10)12/h6-7H,2-5H2,1H3.
What are the key properties of 3-(4-oxohexyl)-1,3-thiazol-2-one?
3-(4-oxohexyl)-1,3-thiazol-2-one has a molecular weight of 199.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxohexyl)-1,3-thiazol-2-one is sourced from PubChem (CID 104623628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).