1-(1,3-thiazol-5-yl)hexan-3-one

C9H13NOS — CID 112641236

IUPAC1-(1,3-thiazol-5-yl)hexan-3-one
SMILESCCCC(=O)CCc1cncs1
InChIInChI=1S/C9H13NOS/c1-2-3-8(11)4-5-9-6-10-7-12-9/h6-7H,2-5H2,1H3
InChIKeyAPYUQOLDGIUBGP-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.44
Rot. Bonds5

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

1-(1,3-thiazol-5-yl)hexan-3-one (PubChem CID 112641236) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 1-(1,3-thiazol-5-yl)hexan-3-one.

Molecular Properties

Compound Name1-(1,3-thiazol-5-yl)hexan-3-one
PubChem CID112641236
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name1-(1,3-thiazol-5-yl)hexan-3-one
SMILESCCCC(=O)CCc1cncs1
InChIInChI=1S/C9H13NOS/c1-2-3-8(11)4-5-9-6-10-7-12-9/h6-7H,2-5H2,1H3
InChIKeyAPYUQOLDGIUBGP-UHFFFAOYSA-N
XLogP2.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-5-yl)hexan-3-one?
The IUPAC name of 1-(1,3-thiazol-5-yl)hexan-3-one (CID 112641236) is 1-(1,3-thiazol-5-yl)hexan-3-one.
What is the SMILES notation for 1-(1,3-thiazol-5-yl)hexan-3-one?
The canonical SMILES for 1-(1,3-thiazol-5-yl)hexan-3-one is CCCC(=O)CCc1cncs1.
What is the InChIKey of 1-(1,3-thiazol-5-yl)hexan-3-one?
The InChIKey is APYUQOLDGIUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-2-3-8(11)4-5-9-6-10-7-12-9/h6-7H,2-5H2,1H3.
What are the key properties of 1-(1,3-thiazol-5-yl)hexan-3-one?
1-(1,3-thiazol-5-yl)hexan-3-one has a molecular weight of 183.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-5-yl)hexan-3-one is sourced from PubChem (CID 112641236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).