2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid

C14H22N2O2S — CID 114130281

IUPAC2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CC2CCCC(C)C2)c(SCC(=O)O)n1
InChIInChI=1S/C14H22N2O2S/c1-10-4-3-5-12(6-10)8-16-7-11(2)15-14(16)19-9-13(17)18/h7,10,12H,3-6,8-9H2,1-2H3,(H,17,18)
InChIKeyXPCJHOXJYVZIQE-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.19
Rot. Bonds5

About 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 114130281) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID114130281
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CC2CCCC(C)C2)c(SCC(=O)O)n1
InChIInChI=1S/C14H22N2O2S/c1-10-4-3-5-12(6-10)8-16-7-11(2)15-14(16)19-9-13(17)18/h7,10,12H,3-6,8-9H2,1-2H3,(H,17,18)
InChIKeyXPCJHOXJYVZIQE-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 114130281) is 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid is Cc1cn(CC2CCCC(C)C2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is XPCJHOXJYVZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-4-3-5-12(6-10)8-16-7-11(2)15-14(16)19-9-13(17)18/h7,10,12H,3-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114130281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).