5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile

C13H17ClN2S — CID 55101467

IUPAC5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-13(10-15,16-2)7-4-8-17-12-6-3-5-11(14)9-12/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyLRKAHXYQPITCLG-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.71
Rot. Bonds6

About 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile

5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 55101467) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
PubChem CID55101467
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2S/c1-13(10-15,16-2)7-4-8-17-12-6-3-5-11(14)9-12/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyLRKAHXYQPITCLG-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.71
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 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile (CID 55101467) is 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CCCSc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is LRKAHXYQPITCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-13(10-15,16-2)7-4-8-17-12-6-3-5-11(14)9-12/h3,5-6,9,16H,4,7-8H2,1-2H3.
What are the key properties of 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 268.81 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 55101467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).