(E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine

C12H15Cl2NS — CID 144850700

IUPAC(E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine
SMILESC/C(=N\SC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NS/c1-8(15-16-12(2,3)4)9-5-10(13)7-11(14)6-9/h5-7H,1-4H3/b15-8+
InChIKeyFSMJIXUGGKJNKK-OVCLIPMQSA-N
MW276.23 g/mol
LogP5.25
Rot. Bonds2

About (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine

(E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine (PubChem CID 144850700) has the molecular formula C12H15Cl2NS and a molecular weight of 276.23 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine
PubChem CID144850700
Molecular FormulaC12H15Cl2NS
Molecular Weight276.23 g/mol
Exact Mass275.03
IUPAC Name(E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine
SMILESC/C(=N\SC(C)(C)C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NS/c1-8(15-16-12(2,3)4)9-5-10(13)7-11(14)6-9/h5-7H,1-4H3/b15-8+
InChIKeyFSMJIXUGGKJNKK-OVCLIPMQSA-N
XLogP5.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.23
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-dichlorophenyl)ethanimine?
The IUPAC name of (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine (CID 144850700) is (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine?
The canonical SMILES for (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine is C/C(=N\SC(C)(C)C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine?
The InChIKey is FSMJIXUGGKJNKK-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H15Cl2NS/c1-8(15-16-12(2,3)4)9-5-10(13)7-11(14)6-9/h5-7H,1-4H3/b15-8+.
What are the key properties of (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine?
(E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine has a molecular weight of 276.23 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-1-(3,5-dichlorophenyl)ethanimine is sourced from PubChem (CID 144850700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).