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

C14H22N2O2S — CID 81337722

IUPAC2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CC1CCC1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)11-7-15-13(19-9-12(17)18)16(11)8-10-5-4-6-10/h7,10H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeyKRDFEJGULJQYGZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.16
Rot. Bonds5

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

2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337722) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337722
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CC1CCC1
InChIInChI=1S/C14H22N2O2S/c1-14(2,3)11-7-15-13(19-9-12(17)18)16(11)8-10-5-4-6-10/h7,10H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeyKRDFEJGULJQYGZ-UHFFFAOYSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid (CID 81337722) is 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1CC1CCC1.
What is the InChIKey of 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KRDFEJGULJQYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(2,3)11-7-15-13(19-9-12(17)18)16(11)8-10-5-4-6-10/h7,10H,4-6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).