2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid

C15H24N2O2S — CID 103967461

IUPAC2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC1(C)CC(n2ccnc2SCC(=O)O)CC(C)(C)C1
InChIInChI=1S/C15H24N2O2S/c1-14(2)7-11(8-15(3,4)10-14)17-6-5-16-13(17)20-9-12(18)19/h5-6,11H,7-10H2,1-4H3,(H,18,19)
InChIKeyOYUVHNHSSZAGJJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.84
Rot. Bonds4

About 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 103967461) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID103967461
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC1(C)CC(n2ccnc2SCC(=O)O)CC(C)(C)C1
InChIInChI=1S/C15H24N2O2S/c1-14(2)7-11(8-15(3,4)10-14)17-6-5-16-13(17)20-9-12(18)19/h5-6,11H,7-10H2,1-4H3,(H,18,19)
InChIKeyOYUVHNHSSZAGJJ-UHFFFAOYSA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid (CID 103967461) is 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid is CC1(C)CC(n2ccnc2SCC(=O)O)CC(C)(C)C1.
What is the InChIKey of 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is OYUVHNHSSZAGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-14(2)7-11(8-15(3,4)10-14)17-6-5-16-13(17)20-9-12(18)19/h5-6,11H,7-10H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,5,5-tetramethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103967461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).