1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride

C18H26Cl3NOS — CID 19031554

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride
SMILESCN(C)CCCCSCC(=O)C1(c2ccc(Cl)c(Cl)c2)CCC1.Cl
InChIInChI=1S/C18H25Cl2NOS.ClH/c1-21(2)10-3-4-11-23-13-17(22)18(8-5-9-18)14-6-7-15(19)16(20)12-14;/h6-7,12H,3-5,8-11,13H2,1-2H3;1H
InChIKeyYBJMTVUBBPLANS-UHFFFAOYSA-N
MW410.84 g/mol
LogP5.48
Rot. Bonds9

About 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride

1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride (PubChem CID 19031554) has the molecular formula C18H26Cl3NOS and a molecular weight of 410.84 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride
PubChem CID19031554
Molecular FormulaC18H26Cl3NOS
Molecular Weight410.84 g/mol
Exact Mass409.08
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride
SMILESCN(C)CCCCSCC(=O)C1(c2ccc(Cl)c(Cl)c2)CCC1.Cl
InChIInChI=1S/C18H25Cl2NOS.ClH/c1-21(2)10-3-4-11-23-13-17(22)18(8-5-9-18)14-6-7-15(19)16(20)12-14;/h6-7,12H,3-5,8-11,13H2,1-2H3;1H
InChIKeyYBJMTVUBBPLANS-UHFFFAOYSA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.84
LogP ≤ 55.48
H-Bond Donors ≤ 50
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 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride (CID 19031554) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride is CN(C)CCCCSCC(=O)C1(c2ccc(Cl)c(Cl)c2)CCC1.Cl.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride?
The InChIKey is YBJMTVUBBPLANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NOS.ClH/c1-21(2)10-3-4-11-23-13-17(22)18(8-5-9-18)14-6-7-15(19)16(20)12-14;/h6-7,12H,3-5,8-11,13H2,1-2H3;1H.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride has a molecular weight of 410.84 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-2-[4-(dimethylamino)butylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 19031554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).