chlorozinc(1+);3-phenylsulfanylpropanenitrile

C9H8ClNSZn — CID 14906249

IUPACchlorozinc(1+);3-phenylsulfanylpropanenitrile
SMILESCl[Zn+].N#CC[CH-]Sc1ccccc1
InChIInChI=1S/C9H8NS.ClH.Zn/c10-7-4-8-11-9-5-2-1-3-6-9;;/h1-3,5-6,8H,4H2;1H;/q-1;;+2/p-1
InChIKeyNUFHIQILMXXCGO-UHFFFAOYSA-M
MW263.08 g/mol
LogP3.54
Rot. Bonds3

About chlorozinc(1+);3-phenylsulfanylpropanenitrile

chlorozinc(1+);3-phenylsulfanylpropanenitrile (PubChem CID 14906249) has the molecular formula C9H8ClNSZn and a molecular weight of 263.08 g/mol. Its IUPAC name is chlorozinc(1+);3-phenylsulfanylpropanenitrile.

Molecular Properties

Compound Namechlorozinc(1+);3-phenylsulfanylpropanenitrile
PubChem CID14906249
Molecular FormulaC9H8ClNSZn
Molecular Weight263.08 g/mol
Exact Mass260.94
IUPAC Namechlorozinc(1+);3-phenylsulfanylpropanenitrile
SMILESCl[Zn+].N#CC[CH-]Sc1ccccc1
InChIInChI=1S/C9H8NS.ClH.Zn/c10-7-4-8-11-9-5-2-1-3-6-9;;/h1-3,5-6,8H,4H2;1H;/q-1;;+2/p-1
InChIKeyNUFHIQILMXXCGO-UHFFFAOYSA-M
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorozinc(1+);3-phenylsulfanylpropanenitrile?
The IUPAC name of chlorozinc(1+);3-phenylsulfanylpropanenitrile (CID 14906249) is chlorozinc(1+);3-phenylsulfanylpropanenitrile.
What is the SMILES notation for chlorozinc(1+);3-phenylsulfanylpropanenitrile?
The canonical SMILES for chlorozinc(1+);3-phenylsulfanylpropanenitrile is Cl[Zn+].N#CC[CH-]Sc1ccccc1.
What is the InChIKey of chlorozinc(1+);3-phenylsulfanylpropanenitrile?
The InChIKey is NUFHIQILMXXCGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8NS.ClH.Zn/c10-7-4-8-11-9-5-2-1-3-6-9;;/h1-3,5-6,8H,4H2;1H;/q-1;;+2/p-1.
What are the key properties of chlorozinc(1+);3-phenylsulfanylpropanenitrile?
chlorozinc(1+);3-phenylsulfanylpropanenitrile has a molecular weight of 263.08 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorozinc(1+);3-phenylsulfanylpropanenitrile is sourced from PubChem (CID 14906249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).