3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide

C12H13BF3N2OS- — CID 106746902

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1nc2ccc(OCC)cc2[nH]1)[B-](F)(F)F
InChIInChI=1S/C12H13BF3N2OS/c1-3-19-9-4-5-10-11(6-9)18-12(17-10)20-7-8(2)13(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,18)/q-1
InChIKeyPKVJREXSNSAOAK-UHFFFAOYSA-N
MW301.12 g/mol
LogP4.00
Rot. Bonds6

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746902) has the molecular formula C12H13BF3N2OS- and a molecular weight of 301.12 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746902
Molecular FormulaC12H13BF3N2OS-
Molecular Weight301.12 g/mol
Exact Mass301.08
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CSc1nc2ccc(OCC)cc2[nH]1)[B-](F)(F)F
InChIInChI=1S/C12H13BF3N2OS/c1-3-19-9-4-5-10-11(6-9)18-12(17-10)20-7-8(2)13(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,18)/q-1
InChIKeyPKVJREXSNSAOAK-UHFFFAOYSA-N
XLogP4.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 4816437
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9018991
2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 65000521
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001
2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 64821084
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1044749

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide (CID 106746902) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide is C=C(CSc1nc2ccc(OCC)cc2[nH]1)[B-](F)(F)F.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is PKVJREXSNSAOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BF3N2OS/c1-3-19-9-4-5-10-11(6-9)18-12(17-10)20-7-8(2)13(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,18)/q-1.
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide?
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 301.12 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).