5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile

C15H21ClN2S — CID 103289485

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCSCc1ccccc1Cl
InChIInChI=1S/C15H21ClN2S/c1-3-18-15(2,12-17)9-6-10-19-11-13-7-4-5-8-14(13)16/h4-5,7-8,18H,3,6,9-11H2,1-2H3
InChIKeyPWNYXTGQQSYVGD-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.25
Rot. Bonds8

About 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile

5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 103289485) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
PubChem CID103289485
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CCCSCc1ccccc1Cl
InChIInChI=1S/C15H21ClN2S/c1-3-18-15(2,12-17)9-6-10-19-11-13-7-4-5-8-14(13)16/h4-5,7-8,18H,3,6,9-11H2,1-2H3
InChIKeyPWNYXTGQQSYVGD-UHFFFAOYSA-N
XLogP4.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.25
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-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805548
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 103289736
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
2-(ethylamino)-5-[2-(hydroxymethyl)phenoxy]-2-methylpentanenitrile
CID 63654501
6-[(2-chlorophenyl)methylsulfanyl]-2,2-dimethylhexanimidamide
CID 106712864
5-(cyclopentylmethylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
CID 63120126
2-(ethylamino)-5-[2-(2-hydroxyethyl)phenoxy]-2-methylpentanenitrile
CID 107713923
2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile
CID 55113068
2-amino-3-[(2-chlorophenyl)methylsulfanyl]-2-phenylpropanenitrile
CID 103289496
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
CID 103289639
6-(2,6-difluorophenoxy)-2-(ethylamino)-2-methylhexanenitrile
CID 81268081
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile (CID 103289485) is 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile is CCNC(C)(C#N)CCCSCc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is PWNYXTGQQSYVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-3-18-15(2,12-17)9-6-10-19-11-13-7-4-5-8-14(13)16/h4-5,7-8,18H,3,6,9-11H2,1-2H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile?
5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile has a molecular weight of 296.87 g/mol, XLogP of 4.25, 8 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-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 103289485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).