2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole

C14H10F2N2S — CID 52558968

IUPAC2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(SCc3ccccc3)[nH]c2cc1F
InChIInChI=1S/C14H10F2N2S/c15-10-6-12-13(7-11(10)16)18-14(17-12)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyQCWBPHLGOAHNGX-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.13
Rot. Bonds3

About 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole

2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole (PubChem CID 52558968) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
PubChem CID52558968
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(SCc3ccccc3)[nH]c2cc1F
InChIInChI=1S/C14H10F2N2S/c15-10-6-12-13(7-11(10)16)18-14(17-12)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
InChIKeyQCWBPHLGOAHNGX-UHFFFAOYSA-N
XLogP4.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 52559013
2-[2-(benzenesulfonyl)ethylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 34382170
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 1046644
5,6-difluoro-2-(2-phenylethyl)-1H-benzimidazole
CID 60978368
5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
CID 84616894
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 84616870
2-[(3-methylphenyl)methylsulfanyl]-1H-benzo[f]benzimidazole
CID 72704442
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
2-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 47943191
(5,6-difluoro-1H-benzimidazol-2-yl) thiohypoiodite
CID 155081912
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 33361420
5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47364837

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole?
The IUPAC name of 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole (CID 52558968) is 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole?
The canonical SMILES for 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole is Fc1cc2nc(SCc3ccccc3)[nH]c2cc1F.
What is the InChIKey of 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole?
The InChIKey is QCWBPHLGOAHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c15-10-6-12-13(7-11(10)16)18-14(17-12)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18).
What are the key properties of 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole?
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole has a molecular weight of 276.31 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 52558968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).