N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C15H18Cl2N2OS — CID 136819437

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(/N=C1/NC2(CCOCC2)CS1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2OS/c1-10(12-3-2-11(16)8-13(12)17)18-14-19-15(9-21-14)4-6-20-7-5-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,19)
InChIKeyJBRYZYZOGOFOOQ-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.30
Rot. Bonds2

About N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819437) has the molecular formula C15H18Cl2N2OS and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819437
Molecular FormulaC15H18Cl2N2OS
Molecular Weight345.30 g/mol
Exact Mass344.05
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(/N=C1/NC2(CCOCC2)CS1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2OS/c1-10(12-3-2-11(16)8-13(12)17)18-14-19-15(9-21-14)4-6-20-7-5-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,19)
InChIKeyJBRYZYZOGOFOOQ-UHFFFAOYSA-N
XLogP4.30
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819571
N-[1-(2,4-dichlorophenyl)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
CID 136756993
N-[2-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819474
methyl 2-(8-oxa-3-thia-1-azaspiro[4.5]decan-2-ylideneamino)propanoate
CID 137003252
N-octan-2-yl-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819558
N-(1-cyclopropylbutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819704
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771
2-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 110884485
N-(4-propan-2-yloxybutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730458
(2,4-dichlorophenyl)-(1-methylcyclopropyl)methanamine
CID 130517016
N-[1-(2,4-dichlorophenyl)ethyl]morpholin-4-amine
CID 83010331
N-(4-methoxy-2,2-dimethylbutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730441

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819437) is N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is CC(/N=C1/NC2(CCOCC2)CS1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is JBRYZYZOGOFOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2OS/c1-10(12-3-2-11(16)8-13(12)17)18-14-19-15(9-21-14)4-6-20-7-5-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,19).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 345.30 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).