5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile

C17H23ClN2S — CID 106805548

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
SMILESCCC(C#N)(CCCSCc1ccccc1Cl)NC1CC1
InChIInChI=1S/C17H23ClN2S/c1-2-17(13-19,20-15-8-9-15)10-5-11-21-12-14-6-3-4-7-16(14)18/h3-4,6-7,15,20H,2,5,8-12H2,1H3
InChIKeyVTMBXPVJPFIZBK-UHFFFAOYSA-N
MW322.90 g/mol
LogP4.78
Rot. Bonds9

About 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile

5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile (PubChem CID 106805548) has the molecular formula C17H23ClN2S and a molecular weight of 322.90 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
PubChem CID106805548
Molecular FormulaC17H23ClN2S
Molecular Weight322.90 g/mol
Exact Mass322.13
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
SMILESCCC(C#N)(CCCSCc1ccccc1Cl)NC1CC1
InChIInChI=1S/C17H23ClN2S/c1-2-17(13-19,20-15-8-9-15)10-5-11-21-12-14-6-3-4-7-16(14)18/h3-4,6-7,15,20H,2,5,8-12H2,1H3
InChIKeyVTMBXPVJPFIZBK-UHFFFAOYSA-N
XLogP4.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.90
LogP ≤ 54.78
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

5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 103289485
2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile
CID 55113068
5-tert-butylsulfanyl-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805078
2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
CID 106805224
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanenitrile
CID 106805297
5-(benzimidazol-1-yl)-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106804117
2-(cyclopropylamino)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethylpentanenitrile
CID 106924825
2-(cyclopropylamino)-2-ethyl-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]pentanenitrile
CID 106805499
2-(cyclopropylamino)-5-(dibutylamino)-2-ethylpentanenitrile
CID 106802939
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
2-(cyclopropylamino)-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-ethylpentanenitrile
CID 106804019

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile (CID 106805548) is 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile is CCC(C#N)(CCCSCc1ccccc1Cl)NC1CC1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile?
The InChIKey is VTMBXPVJPFIZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-2-17(13-19,20-15-8-9-15)10-5-11-21-12-14-6-3-4-7-16(14)18/h3-4,6-7,15,20H,2,5,8-12H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile?
5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile has a molecular weight of 322.90 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile is sourced from PubChem (CID 106805548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).