3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile

C10H7F2N3S — CID 33361420

IUPAC3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
SMILESN#CCCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C10H7F2N3S/c11-6-4-8-9(5-7(6)12)15-10(14-8)16-3-1-2-13/h4-5H,1,3H2,(H,14,15)
InChIKeySYCZQUQKRXSMIX-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.85
Rot. Bonds3

About 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile

3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (PubChem CID 33361420) has the molecular formula C10H7F2N3S and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
PubChem CID33361420
Molecular FormulaC10H7F2N3S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
SMILESN#CCCSc1nc2cc(F)c(F)cc2[nH]1
InChIInChI=1S/C10H7F2N3S/c11-6-4-8-9(5-7(6)12)15-10(14-8)16-3-1-2-13/h4-5H,1,3H2,(H,14,15)
InChIKeySYCZQUQKRXSMIX-UHFFFAOYSA-N
XLogP2.85
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile
CID 84616908
5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
CID 84616894
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 84616870
4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84616997
5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
CID 11522249
(5,6-difluoro-1H-benzimidazol-2-yl) thiohypoiodite
CID 155081912
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
2-(5,6-difluoro-1H-benzimidazol-2-yl)acetonitrile
CID 64724109
2-[2-(benzenesulfonyl)ethylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 34382170
3-[2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]ethyl]imidazolidine-2,4-dione
CID 39042087
2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 52559013
5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47364837

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
The IUPAC name of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile (CID 33361420) is 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
The canonical SMILES for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile is N#CCCSc1nc2cc(F)c(F)cc2[nH]1.
What is the InChIKey of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
The InChIKey is SYCZQUQKRXSMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3S/c11-6-4-8-9(5-7(6)12)15-10(14-8)16-3-1-2-13/h4-5H,1,3H2,(H,14,15).
What are the key properties of 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile?
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile has a molecular weight of 239.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 33361420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).