2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

C14H16BrFN2S — CID 75480027

IUPAC2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESFc1ccc(Br)cc1CSC1=NC2CCCCC2N1
InChIInChI=1S/C14H16BrFN2S/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h5-7,12-13H,1-4,8H2,(H,17,18)
InChIKeyKQYYUANLRDPNOY-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.09
Rot. Bonds2

About 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole

2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (PubChem CID 75480027) has the molecular formula C14H16BrFN2S and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
PubChem CID75480027
Molecular FormulaC14H16BrFN2S
Molecular Weight343.27 g/mol
Exact Mass342.02
IUPAC Name2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
SMILESFc1ccc(Br)cc1CSC1=NC2CCCCC2N1
InChIInChI=1S/C14H16BrFN2S/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h5-7,12-13H,1-4,8H2,(H,17,18)
InChIKeyKQYYUANLRDPNOY-UHFFFAOYSA-N
XLogP4.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole (CID 75480027) is 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is Fc1ccc(Br)cc1CSC1=NC2CCCCC2N1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
The InChIKey is KQYYUANLRDPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2S/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h5-7,12-13H,1-4,8H2,(H,17,18).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole?
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole has a molecular weight of 343.27 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole is sourced from PubChem (CID 75480027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).