N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide

C13H19NOS — CID 72627422

IUPACN-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide
SMILESCc1ccc(SCC=[N+]([O-])C(C)(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-11-5-7-12(8-6-11)16-10-9-14(15)13(2,3)4/h5-9H,10H2,1-4H3
InChIKeyHWQJMTMJTRJLIO-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.47
Rot. Bonds3

About N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide

N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide (PubChem CID 72627422) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide
PubChem CID72627422
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide
SMILESCc1ccc(SCC=[N+]([O-])C(C)(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-11-5-7-12(8-6-11)16-10-9-14(15)13(2,3)4/h5-9H,10H2,1-4H3
InChIKeyHWQJMTMJTRJLIO-UHFFFAOYSA-N
XLogP3.47
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide?
The IUPAC name of N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide (CID 72627422) is N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide.
What is the SMILES notation for N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide?
The canonical SMILES for N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide is Cc1ccc(SCC=[N+]([O-])C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide?
The InChIKey is HWQJMTMJTRJLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-11-5-7-12(8-6-11)16-10-9-14(15)13(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide?
N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide has a molecular weight of 237.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4-methylphenyl)sulfanylethanimine oxide is sourced from PubChem (CID 72627422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).