2-[2-(iodomethylsulfanyl)phenyl]acetonitrile

C9H8INS — CID 89108307

IUPAC2-[2-(iodomethylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1ccccc1SCI
InChIInChI=1S/C9H8INS/c10-7-12-9-4-2-1-3-8(9)5-6-11/h1-4H,5,7H2
InChIKeyLPUFNQCPAUEHGF-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.24
Rot. Bonds3

About 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile

2-[2-(iodomethylsulfanyl)phenyl]acetonitrile (PubChem CID 89108307) has the molecular formula C9H8INS and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(iodomethylsulfanyl)phenyl]acetonitrile
PubChem CID89108307
Molecular FormulaC9H8INS
Molecular Weight289.14 g/mol
Exact Mass288.94
IUPAC Name2-[2-(iodomethylsulfanyl)phenyl]acetonitrile
SMILESN#CCc1ccccc1SCI
InChIInChI=1S/C9H8INS/c10-7-12-9-4-2-1-3-8(9)5-6-11/h1-4H,5,7H2
InChIKeyLPUFNQCPAUEHGF-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile (CID 89108307) is 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile is N#CCc1ccccc1SCI.
What is the InChIKey of 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile?
The InChIKey is LPUFNQCPAUEHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INS/c10-7-12-9-4-2-1-3-8(9)5-6-11/h1-4H,5,7H2.
What are the key properties of 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile?
2-[2-(iodomethylsulfanyl)phenyl]acetonitrile has a molecular weight of 289.14 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(iodomethylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 89108307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).