3-pentyl-1,2-thiazol-4-one

C8H13NOS — CID 70257179

IUPAC3-pentyl-1,2-thiazol-4-one
SMILESCCCCCC1=NSCC1=O
InChIInChI=1S/C8H13NOS/c1-2-3-4-5-7-8(10)6-11-9-7/h2-6H2,1H3
InChIKeyCVFNVUPSLMFDTD-UHFFFAOYSA-N
MW171.26 g/mol
LogP2.24
Rot. Bonds4

About 3-pentyl-1,2-thiazol-4-one

3-pentyl-1,2-thiazol-4-one (PubChem CID 70257179) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 3-pentyl-1,2-thiazol-4-one.

Molecular Properties

Compound Name3-pentyl-1,2-thiazol-4-one
PubChem CID70257179
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name3-pentyl-1,2-thiazol-4-one
SMILESCCCCCC1=NSCC1=O
InChIInChI=1S/C8H13NOS/c1-2-3-4-5-7-8(10)6-11-9-7/h2-6H2,1H3
InChIKeyCVFNVUPSLMFDTD-UHFFFAOYSA-N
XLogP2.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propyl-1,2-thiazol-4-one
CID 66921165
3-octyl-4,5-dihydro-1,2-thiazole
CID 22238552
6-pentyl-2H-1,2,4-triazine-3,5-dione
CID 45071934
5-pentyl-6H-thiatriazine
CID 70166024
2,3-dipentylcyclopent-2-en-1-one
CID 70016136
5-nitro-4-pentyldioxazine
CID 174370145
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137199810
1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 141389615
1,3-dioxolan-2-one;heptane
CID 174901470
4-octadecyl-5H-1,3-thiazole-2-thione
CID 21324769
3-decyl-2-hydroxycyclopent-2-en-1-one
CID 11644377
2-dodecylcyclohexa-2,4-dien-1-one
CID 67242376

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-1,2-thiazol-4-one?
The IUPAC name of 3-pentyl-1,2-thiazol-4-one (CID 70257179) is 3-pentyl-1,2-thiazol-4-one.
What is the SMILES notation for 3-pentyl-1,2-thiazol-4-one?
The canonical SMILES for 3-pentyl-1,2-thiazol-4-one is CCCCCC1=NSCC1=O.
What is the InChIKey of 3-pentyl-1,2-thiazol-4-one?
The InChIKey is CVFNVUPSLMFDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-2-3-4-5-7-8(10)6-11-9-7/h2-6H2,1H3.
What are the key properties of 3-pentyl-1,2-thiazol-4-one?
3-pentyl-1,2-thiazol-4-one has a molecular weight of 171.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1,2-thiazol-4-one is sourced from PubChem (CID 70257179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).