4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile

C14H17NOS — CID 107752768

IUPAC4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
SMILESCC(C)CCSCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NOS/c1-11(2)7-8-17-10-14(16)13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyNVYRMOSFVRSBGF-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.52
Rot. Bonds6

About 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile

4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile (PubChem CID 107752768) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
PubChem CID107752768
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
SMILESCC(C)CCSCC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NOS/c1-11(2)7-8-17-10-14(16)13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyNVYRMOSFVRSBGF-UHFFFAOYSA-N
XLogP3.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile (CID 107752768) is 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile is CC(C)CCSCC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile?
The InChIKey is NVYRMOSFVRSBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-11(2)7-8-17-10-14(16)13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3.
What are the key properties of 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile?
4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile has a molecular weight of 247.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile is sourced from PubChem (CID 107752768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).