methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate

C10H15NO3S — CID 44564469

IUPACmethyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCOC(=O)CCCCCn1sccc1=O
InChIInChI=1S/C10H15NO3S/c1-14-10(13)5-3-2-4-7-11-9(12)6-8-15-11/h6,8H,2-5,7H2,1H3
InChIKeyKYUDBJQSLGNBLW-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.64
Rot. Bonds6

About methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate

methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate (PubChem CID 44564469) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate
PubChem CID44564469
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Namemethyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCOC(=O)CCCCCn1sccc1=O
InChIInChI=1S/C10H15NO3S/c1-14-10(13)5-3-2-4-7-11-9(12)6-8-15-11/h6,8H,2-5,7H2,1H3
InChIKeyKYUDBJQSLGNBLW-UHFFFAOYSA-N
XLogP1.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 6-(5-chloro-3-oxoisothiazol-2(3H)-yl)hexanoate
CID 44564429
Methyl 4-(3-oxoisothiazol-2(3H)-yl)butanoate
CID 19425176
Butyl octadecanoate;2-octyl-1,2-thiazol-3-one
CID 67824795
methyl 6-[[(E)-3-(propyldisulfanyl)prop-2-enoyl]amino]hexanoate
CID 54752581

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate?
The IUPAC name of methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate (CID 44564469) is methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate.
What is the SMILES notation for methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate?
The canonical SMILES for methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate is COC(=O)CCCCCn1sccc1=O.
What is the InChIKey of methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate?
The InChIKey is KYUDBJQSLGNBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-14-10(13)5-3-2-4-7-11-9(12)6-8-15-11/h6,8H,2-5,7H2,1H3.
What are the key properties of methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate?
methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate has a molecular weight of 229.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-oxo-1,2-thiazol-2-yl)hexanoate is sourced from PubChem (CID 44564469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).