N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline

C18H20ClNS — CID 63453439

IUPACN-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H20ClNS/c1-2-21-18-6-4-3-5-17(18)20-16-11-14(12-16)13-7-9-15(19)10-8-13/h3-10,14,16,20H,2,11-12H2,1H3
InChIKeyDGSVPMXAXLWASJ-UHFFFAOYSA-N
MW317.89 g/mol
LogP5.81
Rot. Bonds5

About N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline

N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline (PubChem CID 63453439) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline
PubChem CID63453439
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC NameN-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline
SMILESCCSc1ccccc1NC1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H20ClNS/c1-2-21-18-6-4-3-5-17(18)20-16-11-14(12-16)13-7-9-15(19)10-8-13/h3-10,14,16,20H,2,11-12H2,1H3
InChIKeyDGSVPMXAXLWASJ-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline?
The IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline (CID 63453439) is N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline is CCSc1ccccc1NC1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline?
The InChIKey is DGSVPMXAXLWASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-2-21-18-6-4-3-5-17(18)20-16-11-14(12-16)13-7-9-15(19)10-8-13/h3-10,14,16,20H,2,11-12H2,1H3.
What are the key properties of N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline?
N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline has a molecular weight of 317.89 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)cyclobutyl]-2-ethylsulfanylaniline is sourced from PubChem (CID 63453439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).