2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline

C11H15ClN2S — CID 107392114

IUPAC2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCCC1CNC1
InChIInChI=1S/C11H15ClN2S/c12-9-1-2-10(13)11(5-9)15-4-3-8-6-14-7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyYXIIMYQFTVQHGN-UHFFFAOYSA-N
MW242.77 g/mol
LogP2.62
Rot. Bonds4

About 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline

2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline (PubChem CID 107392114) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline
PubChem CID107392114
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC Name2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCCC1CNC1
InChIInChI=1S/C11H15ClN2S/c12-9-1-2-10(13)11(5-9)15-4-3-8-6-14-7-8/h1-2,5,8,14H,3-4,6-7,13H2
InChIKeyYXIIMYQFTVQHGN-UHFFFAOYSA-N
XLogP2.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline?
The IUPAC name of 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline (CID 107392114) is 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline.
What is the SMILES notation for 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline?
The canonical SMILES for 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline is Nc1ccc(Cl)cc1SCCC1CNC1.
What is the InChIKey of 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline?
The InChIKey is YXIIMYQFTVQHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c12-9-1-2-10(13)11(5-9)15-4-3-8-6-14-7-8/h1-2,5,8,14H,3-4,6-7,13H2.
What are the key properties of 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline?
2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline has a molecular weight of 242.77 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline is sourced from PubChem (CID 107392114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).