(E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine

C16H24ClNOS — CID 59908327

IUPAC(E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine
SMILESCC(C)(C)S(C)(O)/N=C/C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C16H24ClNOS/c1-15(2,3)20(4,19)18-12-16(10-5-11-16)13-6-8-14(17)9-7-13/h6-9,12,19H,5,10-11H2,1-4H3/b18-12+
InChIKeyOQKGPNKFICVEPB-LDADJPATSA-N
MW313.89 g/mol
LogP5.45
Rot. Bonds3

About (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine

(E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine (PubChem CID 59908327) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine.

Molecular Properties

Compound Name(E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine
PubChem CID59908327
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC Name(E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine
SMILESCC(C)(C)S(C)(O)/N=C/C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C16H24ClNOS/c1-15(2,3)20(4,19)18-12-16(10-5-11-16)13-6-8-14(17)9-7-13/h6-9,12,19H,5,10-11H2,1-4H3/b18-12+
InChIKeyOQKGPNKFICVEPB-LDADJPATSA-N
XLogP5.45
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.89
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine?
The IUPAC name of (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine (CID 59908327) is (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine.
What is the SMILES notation for (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine?
The canonical SMILES for (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine is CC(C)(C)S(C)(O)/N=C/C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine?
The InChIKey is OQKGPNKFICVEPB-LDADJPATSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-15(2,3)20(4,19)18-12-16(10-5-11-16)13-6-8-14(17)9-7-13/h6-9,12,19H,5,10-11H2,1-4H3/b18-12+.
What are the key properties of (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine?
(E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine has a molecular weight of 313.89 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)-1-[1-(4-chlorophenyl)cyclobutyl]methanimine is sourced from PubChem (CID 59908327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).