6-(1,3-thiazol-2-yl)hexan-2-one

C9H13NOS — CID 134309859

IUPAC6-(1,3-thiazol-2-yl)hexan-2-one
SMILESCC(=O)CCCCc1nccs1
InChIInChI=1S/C9H13NOS/c1-8(11)4-2-3-5-9-10-6-7-12-9/h6-7H,2-5H2,1H3
InChIKeySPNBRLPQDSBYOG-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.44
Rot. Bonds5

About 6-(1,3-thiazol-2-yl)hexan-2-one

6-(1,3-thiazol-2-yl)hexan-2-one (PubChem CID 134309859) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 6-(1,3-thiazol-2-yl)hexan-2-one.

Molecular Properties

Compound Name6-(1,3-thiazol-2-yl)hexan-2-one
PubChem CID134309859
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name6-(1,3-thiazol-2-yl)hexan-2-one
SMILESCC(=O)CCCCc1nccs1
InChIInChI=1S/C9H13NOS/c1-8(11)4-2-3-5-9-10-6-7-12-9/h6-7H,2-5H2,1H3
InChIKeySPNBRLPQDSBYOG-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

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-4-(1,3-thiazol-2-yl)butan-1-one
CID 79824416
1-(1,3-thiazol-2-yl)pentan-3-one
CID 58326627
3-(1,3-thiazol-2-yl)propanamide
CID 45121787
5-(1,3-thiazol-2-yl)pentan-2-ol
CID 79824086
N-[3-[2-(1,3-thiazol-2-yl)ethylamino]propyl]acetamide
CID 82102676
5-[3-(1,3-thiazol-2-yl)propanoylamino]pentanoic acid
CID 119235090
5-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 107910060
4-(1,3-thiazol-2-yl)butyl formate
CID 87852462
N-propan-2-yl-4-(1,3-thiazol-2-yl)butan-1-amine
CID 79824082
2-(1,3-thiazol-2-yl)ethanol;hydrochloride
CID 173116939
7-azabicyclo[2.2.1]hepta-1,3,5-triene;2-pentyl-1,3-thiazole
CID 67464970
(2R,3R)-2-methyl-1-[4-(1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122116611

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-thiazol-2-yl)hexan-2-one?
The IUPAC name of 6-(1,3-thiazol-2-yl)hexan-2-one (CID 134309859) is 6-(1,3-thiazol-2-yl)hexan-2-one.
What is the SMILES notation for 6-(1,3-thiazol-2-yl)hexan-2-one?
The canonical SMILES for 6-(1,3-thiazol-2-yl)hexan-2-one is CC(=O)CCCCc1nccs1.
What is the InChIKey of 6-(1,3-thiazol-2-yl)hexan-2-one?
The InChIKey is SPNBRLPQDSBYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-8(11)4-2-3-5-9-10-6-7-12-9/h6-7H,2-5H2,1H3.
What are the key properties of 6-(1,3-thiazol-2-yl)hexan-2-one?
6-(1,3-thiazol-2-yl)hexan-2-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 6-(1,3-thiazol-2-yl)hexan-2-one is sourced from PubChem (CID 134309859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).