2-(azetidin-3-ylsulfanyl)-3-chloroaniline

C9H11ClN2S — CID 62785758

IUPAC2-(azetidin-3-ylsulfanyl)-3-chloroaniline
SMILESNc1cccc(Cl)c1SC1CNC1
InChIInChI=1S/C9H11ClN2S/c10-7-2-1-3-8(11)9(7)13-6-4-12-5-6/h1-3,6,12H,4-5,11H2
InChIKeyZWLLFBDMFRSUES-UHFFFAOYSA-N
MW214.72 g/mol
LogP1.99
Rot. Bonds2

About 2-(azetidin-3-ylsulfanyl)-3-chloroaniline

2-(azetidin-3-ylsulfanyl)-3-chloroaniline (PubChem CID 62785758) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-(azetidin-3-ylsulfanyl)-3-chloroaniline.

Molecular Properties

Compound Name2-(azetidin-3-ylsulfanyl)-3-chloroaniline
PubChem CID62785758
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name2-(azetidin-3-ylsulfanyl)-3-chloroaniline
SMILESNc1cccc(Cl)c1SC1CNC1
InChIInChI=1S/C9H11ClN2S/c10-7-2-1-3-8(11)9(7)13-6-4-12-5-6/h1-3,6,12H,4-5,11H2
InChIKeyZWLLFBDMFRSUES-UHFFFAOYSA-N
XLogP1.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 51.99
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-(azetidin-3-ylsulfanyl)-3-chloroaniline?
The IUPAC name of 2-(azetidin-3-ylsulfanyl)-3-chloroaniline (CID 62785758) is 2-(azetidin-3-ylsulfanyl)-3-chloroaniline.
What is the SMILES notation for 2-(azetidin-3-ylsulfanyl)-3-chloroaniline?
The canonical SMILES for 2-(azetidin-3-ylsulfanyl)-3-chloroaniline is Nc1cccc(Cl)c1SC1CNC1.
What is the InChIKey of 2-(azetidin-3-ylsulfanyl)-3-chloroaniline?
The InChIKey is ZWLLFBDMFRSUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c10-7-2-1-3-8(11)9(7)13-6-4-12-5-6/h1-3,6,12H,4-5,11H2.
What are the key properties of 2-(azetidin-3-ylsulfanyl)-3-chloroaniline?
2-(azetidin-3-ylsulfanyl)-3-chloroaniline has a molecular weight of 214.72 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylsulfanyl)-3-chloroaniline is sourced from PubChem (CID 62785758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).