1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile

C15H14N4SSn — CID 23265905

IUPAC1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile
SMILESC[Sn](C)(C)C(C#N)(C#N)C(C#N)(C#N)Sc1ccccc1
InChIInChI=1S/C12H5N4S.3CH3.Sn/c13-6-10(7-14)12(8-15,9-16)17-11-4-2-1-3-5-11;;;;/h1-5H;3*1H3;
InChIKeyLCFZXEMCMLNYLR-UHFFFAOYSA-N
MW401.08 g/mol
LogP3.69
Rot. Bonds4

About 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile

1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile (PubChem CID 23265905) has the molecular formula C15H14N4SSn and a molecular weight of 401.08 g/mol. Its IUPAC name is 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile
PubChem CID23265905
Molecular FormulaC15H14N4SSn
Molecular Weight401.08 g/mol
Exact Mass402.00
IUPAC Name1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile
SMILESC[Sn](C)(C)C(C#N)(C#N)C(C#N)(C#N)Sc1ccccc1
InChIInChI=1S/C12H5N4S.3CH3.Sn/c13-6-10(7-14)12(8-15,9-16)17-11-4-2-1-3-5-11;;;;/h1-5H;3*1H3;
InChIKeyLCFZXEMCMLNYLR-UHFFFAOYSA-N
XLogP3.69
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

Analyze 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile (CID 23265905) is 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile is C[Sn](C)(C)C(C#N)(C#N)C(C#N)(C#N)Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile?
The InChIKey is LCFZXEMCMLNYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N4S.3CH3.Sn/c13-6-10(7-14)12(8-15,9-16)17-11-4-2-1-3-5-11;;;;/h1-5H;3*1H3;.
What are the key properties of 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile?
1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile has a molecular weight of 401.08 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-2-trimethylstannylethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 23265905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).