2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid

C14H22N2O3S — CID 81336706

IUPAC2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1C1CCOCC1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)11-8-15-13(20-9-12(17)18)16(11)10-4-6-19-7-5-10/h8,10H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyOXBBPFUAGDXJGI-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.71
Rot. Bonds4

About 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336706) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336706
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1C1CCOCC1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)11-8-15-13(20-9-12(17)18)16(11)10-4-6-19-7-5-10/h8,10H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyOXBBPFUAGDXJGI-UHFFFAOYSA-N
XLogP2.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid (CID 81336706) is 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1C1CCOCC1.
What is the InChIKey of 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is OXBBPFUAGDXJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)11-8-15-13(20-9-12(17)18)16(11)10-4-6-19-7-5-10/h8,10H,4-7,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).