5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile

C14H26N2S — CID 63120126

IUPAC5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCSCC1CCCC1
InChIInChI=1S/C14H26N2S/c1-3-16-14(2,12-15)9-6-10-17-11-13-7-4-5-8-13/h13,16H,3-11H2,1-2H3
InChIKeyVAPWIWYICQSJLZ-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.58
Rot. Bonds8

About 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile

5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 63120126) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
PubChem CID63120126
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCSCC1CCCC1
InChIInChI=1S/C14H26N2S/c1-3-16-14(2,12-15)9-6-10-17-11-13-7-4-5-8-13/h13,16H,3-11H2,1-2H3
InChIKeyVAPWIWYICQSJLZ-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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Related Compounds

6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile
CID 63120138
4-(cyclopentylmethylsulfanyl)-2,2-dimethylbutanenitrile
CID 65256662
5-[cyclobutylmethyl(ethyl)amino]-2-(ethylamino)-2-methylpentanenitrile
CID 107400976
3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpropanenitrile
CID 63120172
2-(cyclopropylmethylamino)-2-methylheptanenitrile
CID 80557594
6-(cyclopentylmethylsulfanyl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64808646
2-(ethylamino)-6,6,6-trifluoro-2-methylhexanenitrile
CID 116535435
5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 103289485
2-(ethylamino)-5-(3-ethylpyrrolidin-1-yl)-2-methylpentanenitrile
CID 113418574
2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile
CID 62991048
5-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64806135
2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
CID 55111275

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile (CID 63120126) is 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile is CCNC(C)(C#N)CCCSCC1CCCC1.
What is the InChIKey of 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is VAPWIWYICQSJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-3-16-14(2,12-15)9-6-10-17-11-13-7-4-5-8-13/h13,16H,3-11H2,1-2H3.
What are the key properties of 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile?
5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile 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 5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 63120126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).