2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile

C11H8FN3S — CID 82128973

IUPAC2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nccn1-c1cccc(F)c1
InChIInChI=1S/C11H8FN3S/c12-9-2-1-3-10(8-9)15-6-5-14-11(15)16-7-4-13/h1-3,5-6,8H,7H2
InChIKeyIBMXPDYIDOOGQH-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.63
Rot. Bonds3

About 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile

2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile (PubChem CID 82128973) has the molecular formula C11H8FN3S and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
PubChem CID82128973
Molecular FormulaC11H8FN3S
Molecular Weight233.27 g/mol
Exact Mass233.04
IUPAC Name2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nccn1-c1cccc(F)c1
InChIInChI=1S/C11H8FN3S/c12-9-2-1-3-10(8-9)15-6-5-14-11(15)16-7-4-13/h1-3,5-6,8H,7H2
InChIKeyIBMXPDYIDOOGQH-UHFFFAOYSA-N
XLogP2.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile (CID 82128973) is 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile is N#CCSc1nccn1-c1cccc(F)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile?
The InChIKey is IBMXPDYIDOOGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3S/c12-9-2-1-3-10(8-9)15-6-5-14-11(15)16-7-4-13/h1-3,5-6,8H,7H2.
What are the key properties of 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile?
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 82128973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).