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

C13H20ClNO4S — CID 162703079

IUPACbutyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate
SMILESCCCCOC(=O)CCCCCN1C(=O)C=C(Cl)S1=O
InChIInChI=1S/C13H20ClNO4S/c1-2-3-9-19-13(17)7-5-4-6-8-15-12(16)10-11(14)20(15)18/h10H,2-9H2,1H3
InChIKeyQXHOVDBHAPIOPS-UHFFFAOYSA-N
MW321.83 g/mol
LogP2.48
Rot. Bonds9

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

butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate (PubChem CID 162703079) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate.

Molecular Properties

Compound Namebutyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate
PubChem CID162703079
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Namebutyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate
SMILESCCCCOC(=O)CCCCCN1C(=O)C=C(Cl)S1=O
InChIInChI=1S/C13H20ClNO4S/c1-2-3-9-19-13(17)7-5-4-6-8-15-12(16)10-11(14)20(15)18/h10H,2-9H2,1H3
InChIKeyQXHOVDBHAPIOPS-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1,3-dioxo-1,2-thiazol-2-yl)hexanoate?
The IUPAC name of butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate (CID 162703079) is butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate.
What is the SMILES notation for butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate?
The canonical SMILES for butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate is CCCCOC(=O)CCCCCN1C(=O)C=C(Cl)S1=O.
What is the InChIKey of butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate?
The InChIKey is QXHOVDBHAPIOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-2-3-9-19-13(17)7-5-4-6-8-15-12(16)10-11(14)20(15)18/h10H,2-9H2,1H3.
What are the key properties of butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate?
butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate has a molecular weight of 321.83 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(5-chloro-1,3-dioxo-1,2-thiazol-2-yl)hexanoate is sourced from PubChem (CID 162703079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).