N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide

C13H19NOS — CID 72627426

IUPACN-tert-butyl-3-phenylsulfanylpropan-1-imine oxide
SMILESCC(C)(C)[N+]([O-])=CCCSc1ccccc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)14(15)10-7-11-16-12-8-5-4-6-9-12/h4-6,8-10H,7,11H2,1-3H3
InChIKeyGQBXNNJLIBBVLI-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.55
Rot. Bonds4

About N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide

N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide (PubChem CID 72627426) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide.

Molecular Properties

Compound NameN-tert-butyl-3-phenylsulfanylpropan-1-imine oxide
PubChem CID72627426
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-tert-butyl-3-phenylsulfanylpropan-1-imine oxide
SMILESCC(C)(C)[N+]([O-])=CCCSc1ccccc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)14(15)10-7-11-16-12-8-5-4-6-9-12/h4-6,8-10H,7,11H2,1-3H3
InChIKeyGQBXNNJLIBBVLI-UHFFFAOYSA-N
XLogP3.55
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-phenylsulfanylpropan-1-imine oxide?
The IUPAC name of N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide (CID 72627426) is N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide.
What is the SMILES notation for N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide?
The canonical SMILES for N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide is CC(C)(C)[N+]([O-])=CCCSc1ccccc1.
What is the InChIKey of N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide?
The InChIKey is GQBXNNJLIBBVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-13(2,3)14(15)10-7-11-16-12-8-5-4-6-9-12/h4-6,8-10H,7,11H2,1-3H3.
What are the key properties of N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide?
N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide has a molecular weight of 237.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-phenylsulfanylpropan-1-imine oxide is sourced from PubChem (CID 72627426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).