2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile

C10H19NO2S2 — CID 65257823

IUPAC2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
SMILESCC(C)(C#N)CCCSCCS(C)(=O)=O
InChIInChI=1S/C10H19NO2S2/c1-10(2,9-11)5-4-6-14-7-8-15(3,12)13/h4-8H2,1-3H3
InChIKeyZEADMQDQTIMALY-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.09
Rot. Bonds7

About 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile

2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile (PubChem CID 65257823) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
PubChem CID65257823
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
SMILESCC(C)(C#N)CCCSCCS(C)(=O)=O
InChIInChI=1S/C10H19NO2S2/c1-10(2,9-11)5-4-6-14-7-8-15(3,12)13/h4-8H2,1-3H3
InChIKeyZEADMQDQTIMALY-UHFFFAOYSA-N
XLogP2.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile (CID 65257823) is 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile is CC(C)(C#N)CCCSCCS(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
The InChIKey is ZEADMQDQTIMALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-10(2,9-11)5-4-6-14-7-8-15(3,12)13/h4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile has a molecular weight of 249.40 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile is sourced from PubChem (CID 65257823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).