2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

C12H17F3N2O2S — CID 81337101

IUPAC2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,3)8-6-16-10(20-7-9(18)19)17(8)5-4-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyDHBKSJNKCRVUDN-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.31
Rot. Bonds5

About 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337101) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337101
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC Name2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)(C)c1cnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C12H17F3N2O2S/c1-11(2,3)8-6-16-10(20-7-9(18)19)17(8)5-4-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyDHBKSJNKCRVUDN-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.31
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-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (CID 81337101) is 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is CC(C)(C)c1cnc(SCC(=O)O)n1CCC(F)(F)F.
What is the InChIKey of 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DHBKSJNKCRVUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-11(2,3)8-6-16-10(20-7-9(18)19)17(8)5-4-12(13,14)15/h6H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 310.34 g/mol, XLogP of 3.31, 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-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).