2,2-bis(phenylsulfanyl)propanedinitrile

C15H10N2S2 — CID 15739810

IUPAC2,2-bis(phenylsulfanyl)propanedinitrile
SMILESN#CC(C#N)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H10N2S2/c16-11-15(12-17,18-13-7-3-1-4-8-13)19-14-9-5-2-6-10-14/h1-10H
InChIKeySKGBRCGHCMYENA-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.31
Rot. Bonds4

About 2,2-bis(phenylsulfanyl)propanedinitrile

2,2-bis(phenylsulfanyl)propanedinitrile (PubChem CID 15739810) has the molecular formula C15H10N2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2,2-bis(phenylsulfanyl)propanedinitrile.

Molecular Properties

Compound Name2,2-bis(phenylsulfanyl)propanedinitrile
PubChem CID15739810
Molecular FormulaC15H10N2S2
Molecular Weight282.39 g/mol
Exact Mass282.03
IUPAC Name2,2-bis(phenylsulfanyl)propanedinitrile
SMILESN#CC(C#N)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H10N2S2/c16-11-15(12-17,18-13-7-3-1-4-8-13)19-14-9-5-2-6-10-14/h1-10H
InChIKeySKGBRCGHCMYENA-UHFFFAOYSA-N
XLogP4.31
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(phenylsulfanyl)propanedinitrile?
The IUPAC name of 2,2-bis(phenylsulfanyl)propanedinitrile (CID 15739810) is 2,2-bis(phenylsulfanyl)propanedinitrile.
What is the SMILES notation for 2,2-bis(phenylsulfanyl)propanedinitrile?
The canonical SMILES for 2,2-bis(phenylsulfanyl)propanedinitrile is N#CC(C#N)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 2,2-bis(phenylsulfanyl)propanedinitrile?
The InChIKey is SKGBRCGHCMYENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S2/c16-11-15(12-17,18-13-7-3-1-4-8-13)19-14-9-5-2-6-10-14/h1-10H.
What are the key properties of 2,2-bis(phenylsulfanyl)propanedinitrile?
2,2-bis(phenylsulfanyl)propanedinitrile has a molecular weight of 282.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(phenylsulfanyl)propanedinitrile is sourced from PubChem (CID 15739810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).