3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol

C17H28N2O2S — CID 111335547

IUPAC3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol
SMILESCc1nc(SCC(O)CO)n(C(C)C2CC3CCC2C3)c1C
InChIInChI=1S/C17H28N2O2S/c1-10-11(2)19(17(18-10)22-9-15(21)8-20)12(3)16-7-13-4-5-14(16)6-13/h12-16,20-21H,4-9H2,1-3H3
InChIKeyRPWQQWCQGUOBDA-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.94
Rot. Bonds6

About 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol

3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol (PubChem CID 111335547) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol
PubChem CID111335547
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol
SMILESCc1nc(SCC(O)CO)n(C(C)C2CC3CCC2C3)c1C
InChIInChI=1S/C17H28N2O2S/c1-10-11(2)19(17(18-10)22-9-15(21)8-20)12(3)16-7-13-4-5-14(16)6-13/h12-16,20-21H,4-9H2,1-3H3
InChIKeyRPWQQWCQGUOBDA-UHFFFAOYSA-N
XLogP2.94
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol (CID 111335547) is 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol is Cc1nc(SCC(O)CO)n(C(C)C2CC3CCC2C3)c1C.
What is the InChIKey of 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol?
The InChIKey is RPWQQWCQGUOBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-10-11(2)19(17(18-10)22-9-15(21)8-20)12(3)16-7-13-4-5-14(16)6-13/h12-16,20-21H,4-9H2,1-3H3.
What are the key properties of 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol?
3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol has a molecular weight of 324.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4,5-dimethylimidazol-2-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 111335547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).