2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole

C13H14N2O2S — CID 159731485

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole
SMILESCSc1cnc(CCc2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-18-13-7-14-12(15-13)5-3-9-2-4-10-11(6-9)17-8-16-10/h2,4,6-7H,3,5,8H2,1H3,(H,14,15)
InChIKeyNBHDECRNOXDHEH-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.65
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole

2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole (PubChem CID 159731485) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole
PubChem CID159731485
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole
SMILESCSc1cnc(CCc2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-18-13-7-14-12(15-13)5-3-9-2-4-10-11(6-9)17-8-16-10/h2,4,6-7H,3,5,8H2,1H3,(H,14,15)
InChIKeyNBHDECRNOXDHEH-UHFFFAOYSA-N
XLogP2.65
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-naphthalen-1-yl-1H-imidazole
CID 162220102
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 102535994
methyl N'-[2-(1,3-benzodioxol-5-yl)ethyl]carbamimidothioate
CID 141036089
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
5-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-1,4-dihydroimidazol-2-amine
CID 79510222
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole (CID 159731485) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole is CSc1cnc(CCc2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole?
The InChIKey is NBHDECRNOXDHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-18-13-7-14-12(15-13)5-3-9-2-4-10-11(6-9)17-8-16-10/h2,4,6-7H,3,5,8H2,1H3,(H,14,15).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole has a molecular weight of 262.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole is sourced from PubChem (CID 159731485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).