4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile

C16H17NOS — CID 82531250

IUPAC4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile
SMILESN#CCCCSCCOc1cccc2ccccc12
InChIInChI=1S/C16H17NOS/c17-10-3-4-12-19-13-11-18-16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-9H,3-4,11-13H2
InChIKeyZOIKPFFKBHHRCN-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.26
Rot. Bonds7

About 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile

4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile (PubChem CID 82531250) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile
PubChem CID82531250
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile
SMILESN#CCCCSCCOc1cccc2ccccc12
InChIInChI=1S/C16H17NOS/c17-10-3-4-12-19-13-11-18-16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-9H,3-4,11-13H2
InChIKeyZOIKPFFKBHHRCN-UHFFFAOYSA-N
XLogP4.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.26
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-naphthalen-1-yloxyethylsulfanyl)butanenitrile?
The IUPAC name of 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile (CID 82531250) is 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile.
What is the SMILES notation for 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile?
The canonical SMILES for 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile is N#CCCCSCCOc1cccc2ccccc12.
What is the InChIKey of 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile?
The InChIKey is ZOIKPFFKBHHRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-10-3-4-12-19-13-11-18-16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-9H,3-4,11-13H2.
What are the key properties of 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile?
4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile has a molecular weight of 271.38 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-naphthalen-1-yloxyethylsulfanyl)butanenitrile is sourced from PubChem (CID 82531250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).