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

C14H22N2O3S — CID 81336662

IUPAC2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CC1CCCO1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)11-7-15-13(20-9-12(17)18)16(11)8-10-5-4-6-19-10/h7,10H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeyRDYZXAOBDXXWPB-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.54
Rot. Bonds5

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

2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336662) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336662
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CC1CCCO1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)11-7-15-13(20-9-12(17)18)16(11)8-10-5-4-6-19-10/h7,10H,4-6,8-9H2,1-3H3,(H,17,18)
InChIKeyRDYZXAOBDXXWPB-UHFFFAOYSA-N
XLogP2.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336706
2-[1-(oxolan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79292551
2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336757
2-[5-(hydroxymethyl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 7115918
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
2-[[5-methyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864501
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668
5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35364425
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid (CID 81336662) is 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1CC1CCCO1.
What is the InChIKey of 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is RDYZXAOBDXXWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)11-7-15-13(20-9-12(17)18)16(11)8-10-5-4-6-19-10/h7,10H,4-6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.54, 5 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-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).