butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate

C13H20ClNO3S — CID 162703040

IUPACbutyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCCCCOC(=O)CCCCCn1sc(Cl)cc1=O
InChIInChI=1S/C13H20ClNO3S/c1-2-3-9-18-13(17)7-5-4-6-8-15-12(16)10-11(14)19-15/h10H,2-9H2,1H3
InChIKeyQIDZMWJAZJLEOF-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.47
Rot. Bonds9

About butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate

butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate (PubChem CID 162703040) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate.

Molecular Properties

Compound Namebutyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate
PubChem CID162703040
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Namebutyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCCCCOC(=O)CCCCCn1sc(Cl)cc1=O
InChIInChI=1S/C13H20ClNO3S/c1-2-3-9-18-13(17)7-5-4-6-8-15-12(16)10-11(14)19-15/h10H,2-9H2,1H3
InChIKeyQIDZMWJAZJLEOF-UHFFFAOYSA-N
XLogP3.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The IUPAC name of butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate (CID 162703040) is butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate.
What is the SMILES notation for butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The canonical SMILES for butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate is CCCCOC(=O)CCCCCn1sc(Cl)cc1=O.
What is the InChIKey of butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The InChIKey is QIDZMWJAZJLEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-2-3-9-18-13(17)7-5-4-6-8-15-12(16)10-11(14)19-15/h10H,2-9H2,1H3.
What are the key properties of butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate has a molecular weight of 305.83 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoate is sourced from PubChem (CID 162703040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).