1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole

C13H16N2S — CID 10847200

IUPAC1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole
SMILESc1cn(CCC2CCCc3sccc32)cn1
InChIInChI=1S/C13H16N2S/c1-2-11(4-7-15-8-6-14-10-15)12-5-9-16-13(12)3-1/h5-6,8-11H,1-4,7H2
InChIKeyVXSCOZUNSFZLHG-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.45
Rot. Bonds3

About 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole

1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole (PubChem CID 10847200) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole
PubChem CID10847200
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole
SMILESc1cn(CCC2CCCc3sccc32)cn1
InChIInChI=1S/C13H16N2S/c1-2-11(4-7-15-8-6-14-10-15)12-5-9-16-13(12)3-1/h5-6,8-11H,1-4,7H2
InChIKeyVXSCOZUNSFZLHG-UHFFFAOYSA-N
XLogP3.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole?
The IUPAC name of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole (CID 10847200) is 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole.
What is the SMILES notation for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole?
The canonical SMILES for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole is c1cn(CCC2CCCc3sccc32)cn1.
What is the InChIKey of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole?
The InChIKey is VXSCOZUNSFZLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-11(4-7-15-8-6-14-10-15)12-5-9-16-13(12)3-1/h5-6,8-11H,1-4,7H2.
What are the key properties of 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole?
1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole has a molecular weight of 232.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]imidazole is sourced from PubChem (CID 10847200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).