3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile

C18H17NOS — CID 82164702

IUPAC3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile
SMILESCCCC(=O)c1ccc(SCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H17NOS/c1-2-4-18(20)16-7-9-17(10-8-16)21-13-15-6-3-5-14(11-15)12-19/h3,5-11H,2,4,13H2,1H3
InChIKeyZDPJMPVRBCHAKV-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.83
Rot. Bonds6

About 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile

3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 82164702) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile
PubChem CID82164702
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile
SMILESCCCC(=O)c1ccc(SCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H17NOS/c1-2-4-18(20)16-7-9-17(10-8-16)21-13-15-6-3-5-14(11-15)12-19/h3,5-11H,2,4,13H2,1H3
InChIKeyZDPJMPVRBCHAKV-UHFFFAOYSA-N
XLogP4.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779718
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
1-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]phenyl]butan-1-one
CID 94779627
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
3-propylbenzonitrile
CID 18415311

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile (CID 82164702) is 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile is CCCC(=O)c1ccc(SCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is ZDPJMPVRBCHAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-2-4-18(20)16-7-9-17(10-8-16)21-13-15-6-3-5-14(11-15)12-19/h3,5-11H,2,4,13H2,1H3.
What are the key properties of 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile?
3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 295.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butanoylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 82164702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).