3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline

C15H15Cl2NS — CID 114791927

IUPAC3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
SMILESClc1ccc(CSCCNc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H15Cl2NS/c16-13-6-4-12(5-7-13)11-19-9-8-18-15-3-1-2-14(17)10-15/h1-7,10,18H,8-9,11H2
InChIKeyYAZKMDKFXQRJKQ-UHFFFAOYSA-N
MW312.27 g/mol
LogP5.34
Rot. Bonds6

About 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline

3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline (PubChem CID 114791927) has the molecular formula C15H15Cl2NS and a molecular weight of 312.27 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
PubChem CID114791927
Molecular FormulaC15H15Cl2NS
Molecular Weight312.27 g/mol
Exact Mass311.03
IUPAC Name3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline
SMILESClc1ccc(CSCCNc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H15Cl2NS/c16-13-6-4-12(5-7-13)11-19-9-8-18-15-3-1-2-14(17)10-15/h1-7,10,18H,8-9,11H2
InChIKeyYAZKMDKFXQRJKQ-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline (CID 114791927) is 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline is Clc1ccc(CSCCNc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline?
The InChIKey is YAZKMDKFXQRJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NS/c16-13-6-4-12(5-7-13)11-19-9-8-18-15-3-1-2-14(17)10-15/h1-7,10,18H,8-9,11H2.
What are the key properties of 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline?
3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline has a molecular weight of 312.27 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]aniline is sourced from PubChem (CID 114791927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).