3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile

C12H10FN3S — CID 17456635

IUPAC3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCn1ccnc1SCc1ccc(C#N)cc1F
InChIInChI=1S/C12H10FN3S/c1-16-5-4-15-12(16)17-8-10-3-2-9(7-14)6-11(10)13/h2-6H,8H2,1H3
InChIKeyHGTZWDKMNUWRAL-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.72
Rot. Bonds3

About 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile

3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 17456635) has the molecular formula C12H10FN3S and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID17456635
Molecular FormulaC12H10FN3S
Molecular Weight247.30 g/mol
Exact Mass247.06
IUPAC Name3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCn1ccnc1SCc1ccc(C#N)cc1F
InChIInChI=1S/C12H10FN3S/c1-16-5-4-15-12(16)17-8-10-3-2-9(7-14)6-11(10)13/h2-6H,8H2,1H3
InChIKeyHGTZWDKMNUWRAL-UHFFFAOYSA-N
XLogP2.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile (CID 17456635) is 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile is Cn1ccnc1SCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is HGTZWDKMNUWRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3S/c1-16-5-4-15-12(16)17-8-10-3-2-9(7-14)6-11(10)13/h2-6H,8H2,1H3.
What are the key properties of 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile?
3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 17456635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).