2-hex-5-ynylsulfanylnaphthalene

C16H16S — CID 150332529

IUPAC2-hex-5-ynylsulfanylnaphthalene
SMILESC#CCCCCSc1ccc2ccccc2c1
InChIInChI=1S/C16H16S/c1-2-3-4-7-12-17-16-11-10-14-8-5-6-9-15(14)13-16/h1,5-6,8-11,13H,3-4,7,12H2
InChIKeyGPZBTDSTDJCEHG-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.74
Rot. Bonds5

About 2-hex-5-ynylsulfanylnaphthalene

2-hex-5-ynylsulfanylnaphthalene (PubChem CID 150332529) has the molecular formula C16H16S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-hex-5-ynylsulfanylnaphthalene.

Molecular Properties

Compound Name2-hex-5-ynylsulfanylnaphthalene
PubChem CID150332529
Molecular FormulaC16H16S
Molecular Weight240.37 g/mol
Exact Mass240.10
IUPAC Name2-hex-5-ynylsulfanylnaphthalene
SMILESC#CCCCCSc1ccc2ccccc2c1
InChIInChI=1S/C16H16S/c1-2-3-4-7-12-17-16-11-10-14-8-5-6-9-15(14)13-16/h1,5-6,8-11,13H,3-4,7,12H2
InChIKeyGPZBTDSTDJCEHG-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-5-ynylsulfanylnaphthalene?
The IUPAC name of 2-hex-5-ynylsulfanylnaphthalene (CID 150332529) is 2-hex-5-ynylsulfanylnaphthalene.
What is the SMILES notation for 2-hex-5-ynylsulfanylnaphthalene?
The canonical SMILES for 2-hex-5-ynylsulfanylnaphthalene is C#CCCCCSc1ccc2ccccc2c1.
What is the InChIKey of 2-hex-5-ynylsulfanylnaphthalene?
The InChIKey is GPZBTDSTDJCEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S/c1-2-3-4-7-12-17-16-11-10-14-8-5-6-9-15(14)13-16/h1,5-6,8-11,13H,3-4,7,12H2.
What are the key properties of 2-hex-5-ynylsulfanylnaphthalene?
2-hex-5-ynylsulfanylnaphthalene has a molecular weight of 240.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-ynylsulfanylnaphthalene is sourced from PubChem (CID 150332529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).