5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole

C12H12N2S — CID 149116011

IUPAC5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole
SMILESc1ncc(C2C3Cc4sccc4C2C3)[nH]1
InChIInChI=1S/C12H12N2S/c1-2-15-11-4-7-3-9(8(1)11)12(7)10-5-13-6-14-10/h1-2,5-7,9,12H,3-4H2,(H,13,14)
InChIKeyQYJQJYAMBUYLBR-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.91
Rot. Bonds1

About 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole

5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole (PubChem CID 149116011) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole.

Molecular Properties

Compound Name5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole
PubChem CID149116011
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole
SMILESc1ncc(C2C3Cc4sccc4C2C3)[nH]1
InChIInChI=1S/C12H12N2S/c1-2-15-11-4-7-3-9(8(1)11)12(7)10-5-13-6-14-10/h1-2,5-7,9,12H,3-4H2,(H,13,14)
InChIKeyQYJQJYAMBUYLBR-UHFFFAOYSA-N
XLogP2.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Benzo[b]thiophen-4-yl-1H-imidazole
CID 10176567
4-(4,5,6,7-Tetrahydro-benzo[b]thiophen-4-yl)-1H-imidazole
CID 9815633
4-(4,5,6,7-Tetrahydro-benzo[b]thiophen-7-yl)-1H-imidazole
CID 9837136
5-[(3-methylthiophen-2-yl)methyl]-1H-imidazole;hydrochloride
CID 9837284
5-[1-(3-methylthiophen-2-yl)ethyl]-1H-imidazole
CID 10487999
5-[(3,4-dimethylthiophen-2-yl)methyl]-1H-imidazole;hydrochloride
CID 19961031
1H-Imidazole, 5-(6,7-dihydrobenzo[b]thien-4-yl)-
CID 9815610
4-(1,3-Dimethyl-4,5,6,7-tetrahydro-benzo[c]thiophen-4-yl)-1H-imidazole
CID 9816063
4-(4,5-Dihydro-benzo[b]thiophen-7-yl)-1H-imidazole
CID 9837106
5-[1-(3-methylthiophen-2-yl)ethyl]-1H-imidazole;hydrochloride
CID 19961030
5-(1-benzothiophen-2-ylmethyl)-1H-imidazole;hydrochloride
CID 49861212
5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)-1H-imidazole;hydrochloride
CID 49861214

Frequently Asked Questions

What is the IUPAC name of 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole?
The IUPAC name of 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole (CID 149116011) is 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole.
What is the SMILES notation for 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole?
The canonical SMILES for 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole is c1ncc(C2C3Cc4sccc4C2C3)[nH]1.
What is the InChIKey of 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole?
The InChIKey is QYJQJYAMBUYLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-15-11-4-7-3-9(8(1)11)12(7)10-5-13-6-14-10/h1-2,5-7,9,12H,3-4H2,(H,13,14).
What are the key properties of 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole?
5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole has a molecular weight of 216.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-thiatricyclo[6.1.1.02,6]deca-2(6),3-dien-9-yl)-1H-imidazole is sourced from PubChem (CID 149116011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).