3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

C10H12N2S5 — CID 10567741

IUPAC3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESCSC1SC(SCCC#N)=C(SCCC#N)S1
InChIInChI=1S/C10H12N2S5/c1-13-10-16-8(14-6-2-4-11)9(17-10)15-7-3-5-12/h10H,2-3,6-7H2,1H3
InChIKeyFZBYFWZKNWQMGF-UHFFFAOYSA-N
MW320.56 g/mol
LogP4.53
Rot. Bonds7

About 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile

3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (PubChem CID 10567741) has the molecular formula C10H12N2S5 and a molecular weight of 320.56 g/mol. Its IUPAC name is 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
PubChem CID10567741
Molecular FormulaC10H12N2S5
Molecular Weight320.56 g/mol
Exact Mass319.96
IUPAC Name3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile
SMILESCSC1SC(SCCC#N)=C(SCCC#N)S1
InChIInChI=1S/C10H12N2S5/c1-13-10-16-8(14-6-2-4-11)9(17-10)15-7-3-5-12/h10H,2-3,6-7H2,1H3
InChIKeyFZBYFWZKNWQMGF-UHFFFAOYSA-N
XLogP4.53
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile (CID 10567741) is 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is CSC1SC(SCCC#N)=C(SCCC#N)S1.
What is the InChIKey of 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
The InChIKey is FZBYFWZKNWQMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S5/c1-13-10-16-8(14-6-2-4-11)9(17-10)15-7-3-5-12/h10H,2-3,6-7H2,1H3.
What are the key properties of 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile?
3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile has a molecular weight of 320.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-cyanoethylsulfanyl)-2-methylsulfanyl-1,3-dithiol-4-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 10567741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).