3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol

C16H24ClNO2S — CID 59908299

IUPAC3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol
SMILESCC(C)(C)S(C)(O)/N=C/C1(c2ccc(Cl)cc2)CC(O)C1
InChIInChI=1S/C16H24ClNO2S/c1-15(2,3)21(4,20)18-11-16(9-14(19)10-16)12-5-7-13(17)8-6-12/h5-8,11,14,19-20H,9-10H2,1-4H3/b18-11+
InChIKeyJSHBVMYFYYLDBT-WOJGMQOQSA-N
MW329.89 g/mol
LogP4.42
Rot. Bonds3

About 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol

3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol (PubChem CID 59908299) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol
PubChem CID59908299
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol
SMILESCC(C)(C)S(C)(O)/N=C/C1(c2ccc(Cl)cc2)CC(O)C1
InChIInChI=1S/C16H24ClNO2S/c1-15(2,3)21(4,20)18-11-16(9-14(19)10-16)12-5-7-13(17)8-6-12/h5-8,11,14,19-20H,9-10H2,1-4H3/b18-11+
InChIKeyJSHBVMYFYYLDBT-WOJGMQOQSA-N
XLogP4.42
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol?
The IUPAC name of 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol (CID 59908299) is 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol.
What is the SMILES notation for 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol?
The canonical SMILES for 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol is CC(C)(C)S(C)(O)/N=C/C1(c2ccc(Cl)cc2)CC(O)C1.
What is the InChIKey of 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol?
The InChIKey is JSHBVMYFYYLDBT-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-15(2,3)21(4,20)18-11-16(9-14(19)10-16)12-5-7-13(17)8-6-12/h5-8,11,14,19-20H,9-10H2,1-4H3/b18-11+.
What are the key properties of 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol?
3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol has a molecular weight of 329.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(tert-butyl-hydroxy-methyl-λ4-sulfanyl)iminomethyl]-3-(4-chlorophenyl)cyclobutan-1-ol is sourced from PubChem (CID 59908299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).