(E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine

C11H15ClN2S — CID 178028341

IUPAC(E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine
SMILESC/C(=N\SC(C)(C)C)c1ccnc(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-8(14-15-11(2,3)4)9-5-6-13-10(12)7-9/h5-7H,1-4H3/b14-8+
InChIKeyUSSPALQEEPJRRF-RIYZIHGNSA-N
MW242.78 g/mol
LogP3.99
Rot. Bonds2

About (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine

(E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine (PubChem CID 178028341) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine
PubChem CID178028341
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name(E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine
SMILESC/C(=N\SC(C)(C)C)c1ccnc(Cl)c1
InChIInChI=1S/C11H15ClN2S/c1-8(14-15-11(2,3)4)9-5-6-13-10(12)7-9/h5-7H,1-4H3/b14-8+
InChIKeyUSSPALQEEPJRRF-RIYZIHGNSA-N
XLogP3.99
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine?
The IUPAC name of (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine (CID 178028341) is (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine?
The canonical SMILES for (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine is C/C(=N\SC(C)(C)C)c1ccnc(Cl)c1.
What is the InChIKey of (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine?
The InChIKey is USSPALQEEPJRRF-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-8(14-15-11(2,3)4)9-5-6-13-10(12)7-9/h5-7H,1-4H3/b14-8+.
What are the key properties of (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine?
(E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine has a molecular weight of 242.78 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-1-(2-chloro-4-pyridinyl)ethanimine is sourced from PubChem (CID 178028341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).