6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one

C16H17ClN2OS — CID 135399955

IUPAC6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
SMILESO=C1N/C(=N/C2(c3ccc(Cl)cc3)CCC2)SC12CCC2
InChIInChI=1S/C16H17ClN2OS/c17-12-5-3-11(4-6-12)15(7-1-8-15)19-14-18-13(20)16(21-14)9-2-10-16/h3-6H,1-2,7-10H2,(H,18,19,20)
InChIKeyDHGDFKXJSGECLO-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.86
Rot. Bonds2

About 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one

6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one (PubChem CID 135399955) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
PubChem CID135399955
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
SMILESO=C1N/C(=N/C2(c3ccc(Cl)cc3)CCC2)SC12CCC2
InChIInChI=1S/C16H17ClN2OS/c17-12-5-3-11(4-6-12)15(7-1-8-15)19-14-18-13(20)16(21-14)9-2-10-16/h3-6H,1-2,7-10H2,(H,18,19,20)
InChIKeyDHGDFKXJSGECLO-UHFFFAOYSA-N
XLogP3.86
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one?
The IUPAC name of 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one (CID 135399955) is 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one.
What is the SMILES notation for 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one?
The canonical SMILES for 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one is O=C1N/C(=N/C2(c3ccc(Cl)cc3)CCC2)SC12CCC2.
What is the InChIKey of 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one?
The InChIKey is DHGDFKXJSGECLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-12-5-3-11(4-6-12)15(7-1-8-15)19-14-18-13(20)16(21-14)9-2-10-16/h3-6H,1-2,7-10H2,(H,18,19,20).
What are the key properties of 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one?
6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one has a molecular weight of 320.84 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one is sourced from PubChem (CID 135399955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).