5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile

C14H19ClN2S — CID 106805150

IUPAC5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccccc1Cl)NC
InChIInChI=1S/C14H19ClN2S/c1-3-14(11-16,17-2)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3
InChIKeyCOZJJMDTHMKAEX-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.10
Rot. Bonds7

About 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile

5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 106805150) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID106805150
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCSc1ccccc1Cl)NC
InChIInChI=1S/C14H19ClN2S/c1-3-14(11-16,17-2)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3
InChIKeyCOZJJMDTHMKAEX-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.10
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-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805046
5-[(5-bromo-2-pyridinyl)sulfanyl]-2-ethyl-2-(methylamino)pentanenitrile
CID 106805439
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(propylamino)pentan-1-ol
CID 106810893
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile
CID 63054761
5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805548
5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
5-(2-chlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64622059
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanenitrile
CID 106805243
2-ethyl-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-(methylamino)pentanenitrile
CID 106805500
2-(cyclopropylamino)-5-(2,5-dimethylphenyl)sulfanyl-2-ethylpentanenitrile
CID 106805224
5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106805479

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile (CID 106805150) is 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCSc1ccccc1Cl)NC.
What is the InChIKey of 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is COZJJMDTHMKAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-3-14(11-16,17-2)9-6-10-18-13-8-5-4-7-12(13)15/h4-5,7-8,17H,3,6,9-10H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile?
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 282.84 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106805150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).