3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid

C12H17NO3S — CID 116965749

IUPAC3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1nc(C2CCOCC2)cs1
InChIInChI=1S/C12H17NO3S/c1-8(6-11(14)15)12-13-10(7-17-12)9-2-4-16-5-3-9/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyBDFDSIFERFIJJT-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.62
Rot. Bonds4

About 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid

3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid (PubChem CID 116965749) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid
PubChem CID116965749
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1nc(C2CCOCC2)cs1
InChIInChI=1S/C12H17NO3S/c1-8(6-11(14)15)12-13-10(7-17-12)9-2-4-16-5-3-9/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyBDFDSIFERFIJJT-UHFFFAOYSA-N
XLogP2.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid?
The IUPAC name of 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid (CID 116965749) is 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid?
The canonical SMILES for 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid is CC(CC(=O)O)c1nc(C2CCOCC2)cs1.
What is the InChIKey of 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid?
The InChIKey is BDFDSIFERFIJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(6-11(14)15)12-13-10(7-17-12)9-2-4-16-5-3-9/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid?
3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-4-yl)-1,3-thiazol-2-yl]butanoic acid is sourced from PubChem (CID 116965749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).