6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid

C9H12ClNO3S — CID 172549971

IUPAC6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCn1sc(Cl)cc1=O
InChIInChI=1S/C9H12ClNO3S/c10-7-6-8(12)11(15-7)5-3-1-2-4-9(13)14/h6H,1-5H2,(H,13,14)
InChIKeyPEHVCVOMTIUEDL-UHFFFAOYSA-N
MW249.72 g/mol
LogP2.21
Rot. Bonds6

About 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid

6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid (PubChem CID 172549971) has the molecular formula C9H12ClNO3S and a molecular weight of 249.72 g/mol. Its IUPAC name is 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid
PubChem CID172549971
Molecular FormulaC9H12ClNO3S
Molecular Weight249.72 g/mol
Exact Mass249.02
IUPAC Name6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCn1sc(Cl)cc1=O
InChIInChI=1S/C9H12ClNO3S/c10-7-6-8(12)11(15-7)5-3-1-2-4-9(13)14/h6H,1-5H2,(H,13,14)
InChIKeyPEHVCVOMTIUEDL-UHFFFAOYSA-N
XLogP2.21
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
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 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
The IUPAC name of 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid (CID 172549971) is 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
The canonical SMILES for 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid is O=C(O)CCCCCn1sc(Cl)cc1=O.
What is the InChIKey of 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
The InChIKey is PEHVCVOMTIUEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3S/c10-7-6-8(12)11(15-7)5-3-1-2-4-9(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid?
6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid has a molecular weight of 249.72 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-oxo-1,2-thiazol-2-yl)hexanoic acid is sourced from PubChem (CID 172549971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).