sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile

C13H10NNaS2 — CID 173214911

IUPACsodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c(Sc2ccccc2)c1.[H-].[Na+]
InChIInChI=1S/C13H9NS2.Na.H/c14-9-10-6-7-12(15)13(8-10)16-11-4-2-1-3-5-11;;/h1-8,15H;;/q;+1;-1
InChIKeyPALOCYPQZWSMCE-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.11
Rot. Bonds2

About sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile

sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile (PubChem CID 173214911) has the molecular formula C13H10NNaS2 and a molecular weight of 267.35 g/mol. Its IUPAC name is sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile.

Molecular Properties

Compound Namesodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile
PubChem CID173214911
Molecular FormulaC13H10NNaS2
Molecular Weight267.35 g/mol
Exact Mass267.02
IUPAC Namesodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)c(Sc2ccccc2)c1.[H-].[Na+]
InChIInChI=1S/C13H9NS2.Na.H/c14-9-10-6-7-12(15)13(8-10)16-11-4-2-1-3-5-11;;/h1-8,15H;;/q;+1;-1
InChIKeyPALOCYPQZWSMCE-UHFFFAOYSA-N
XLogP1.11
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile?
The IUPAC name of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile (CID 173214911) is sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile.
What is the SMILES notation for sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile?
The canonical SMILES for sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile is N#Cc1ccc(S)c(Sc2ccccc2)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile?
The InChIKey is PALOCYPQZWSMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2.Na.H/c14-9-10-6-7-12(15)13(8-10)16-11-4-2-1-3-5-11;;/h1-8,15H;;/q;+1;-1.
What are the key properties of sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile?
sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile has a molecular weight of 267.35 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-phenylsulfanyl-4-sulfanylbenzonitrile is sourced from PubChem (CID 173214911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).