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

C14H22N2O2S — CID 114101522

IUPAC2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C2CCCC(C)CC2)c(SCC(=O)O)n1
InChIInChI=1S/C14H22N2O2S/c1-10-4-3-5-12(7-6-10)16-8-11(2)15-14(16)19-9-13(17)18/h8,10,12H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyRFVDDCSEBKCPGM-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.51
Rot. Bonds4

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

2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 114101522) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID114101522
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C2CCCC(C)CC2)c(SCC(=O)O)n1
InChIInChI=1S/C14H22N2O2S/c1-10-4-3-5-12(7-6-10)16-8-11(2)15-14(16)19-9-13(17)18/h8,10,12H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyRFVDDCSEBKCPGM-UHFFFAOYSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.51
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-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid (CID 114101522) is 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(C2CCCC(C)CC2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is RFVDDCSEBKCPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-4-3-5-12(7-6-10)16-8-11(2)15-14(16)19-9-13(17)18/h8,10,12H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114101522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).