4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile

C14H11NO2S — CID 43225023

IUPAC4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSCc2ccco2)cc1
InChIInChI=1S/C14H11NO2S/c15-8-11-3-5-12(6-4-11)14(16)10-18-9-13-2-1-7-17-13/h1-7H,9-10H2
InChIKeyXUAALQVRXUELKU-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.27
Rot. Bonds5

About 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile

4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile (PubChem CID 43225023) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
PubChem CID43225023
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSCc2ccco2)cc1
InChIInChI=1S/C14H11NO2S/c15-8-11-3-5-12(6-4-11)14(16)10-18-9-13-2-1-7-17-13/h1-7H,9-10H2
InChIKeyXUAALQVRXUELKU-UHFFFAOYSA-N
XLogP3.27
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)ethanone
CID 43412900
2-(furan-2-ylmethylsulfanyl)-1-(4-propoxyphenyl)ethanone
CID 82050332
2-(furan-2-ylmethylsulfanyl)-1-[4-(2-methylpropoxy)phenyl]ethanone
CID 82050436
1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 3518746
N-(cyanomethyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 56794182
N-benzyl-4-cyano-N-(furan-2-ylmethyl)benzamide
CID 37429743
2-(furan-2-ylmethylsulfanyl)-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 82052639
N-(3-chloro-4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780784
N-(4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 43082939
4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
CID 107752768
4-cyano-N-[(2S)-4-(furan-2-yl)butan-2-yl]benzamide
CID 9141737
4-[3-(furan-2-ylmethylsulfonyl)azetidine-1-carbonyl]benzonitrile
CID 90594430

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile (CID 43225023) is 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile is N#Cc1ccc(C(=O)CSCc2ccco2)cc1.
What is the InChIKey of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile?
The InChIKey is XUAALQVRXUELKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c15-8-11-3-5-12(6-4-11)14(16)10-18-9-13-2-1-7-17-13/h1-7H,9-10H2.
What are the key properties of 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile?
4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile has a molecular weight of 257.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile is sourced from PubChem (CID 43225023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).