6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile

C14H26N2S — CID 63120138

IUPAC6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCSCC1CCCC1
InChIInChI=1S/C14H26N2S/c1-14(12-15,16-2)9-5-6-10-17-11-13-7-3-4-8-13/h13,16H,3-11H2,1-2H3
InChIKeyJNZWNOVAUIQLAL-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.58
Rot. Bonds8

About 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile

6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile (PubChem CID 63120138) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile.

Molecular Properties

Compound Name6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile
PubChem CID63120138
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCSCC1CCCC1
InChIInChI=1S/C14H26N2S/c1-14(12-15,16-2)9-5-6-10-17-11-13-7-3-4-8-13/h13,16H,3-11H2,1-2H3
InChIKeyJNZWNOVAUIQLAL-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile?
The IUPAC name of 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile (CID 63120138) is 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile.
What is the SMILES notation for 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile?
The canonical SMILES for 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile is CNC(C)(C#N)CCCCSCC1CCCC1.
What is the InChIKey of 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile?
The InChIKey is JNZWNOVAUIQLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-14(12-15,16-2)9-5-6-10-17-11-13-7-3-4-8-13/h13,16H,3-11H2,1-2H3.
What are the key properties of 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile?
6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile has a molecular weight of 254.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile is sourced from PubChem (CID 63120138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).