2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one

C13H16F2N2OS — CID 136595576

IUPAC2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CC3[C@H](C2)C3(F)F)SC12CCCC2
InChIInChI=1S/C13H16F2N2OS/c14-13(15)8-5-7(6-9(8)13)16-11-17-10(18)12(19-11)3-1-2-4-12/h7-9H,1-6H2,(H,16,17,18)/t7?,8-,9?/m0/s1
InChIKeyJMJCYSOOSXBHOV-MGURRDGZSA-N
MW286.35 g/mol
LogP2.56
Rot. Bonds1

About 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one

2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one (PubChem CID 136595576) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one
PubChem CID136595576
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one
SMILESO=C1N/C(=N/C2CC3[C@H](C2)C3(F)F)SC12CCCC2
InChIInChI=1S/C13H16F2N2OS/c14-13(15)8-5-7(6-9(8)13)16-11-17-10(18)12(19-11)3-1-2-4-12/h7-9H,1-6H2,(H,16,17,18)/t7?,8-,9?/m0/s1
InChIKeyJMJCYSOOSXBHOV-MGURRDGZSA-N
XLogP2.56
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.56
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

2-[(6,6-difluoro-2-bicyclo[2.2.1]heptanyl)imino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 135989578
2-[[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 137061593
6-(1-adamantylimino)-5-thia-7-azaspiro[3.4]octan-8-one
CID 135509932
2-[1-(3,5-dimethylcyclohexyl)ethylimino]-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136595559
2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135989738
5-thia-7-azaspiro[3.4]octane-6,8-dione
CID 137401816
6-[1-(4-chlorophenyl)cyclobutyl]imino-5-thia-7-azaspiro[3.4]octan-8-one
CID 135399955
2-[(1S)-1-(2-chlorophenyl)ethyl]imino-1-thia-3-azaspiro[4.4]nonan-4-one
CID 135989486
2-(cyclohexylmethylimino)-8-oxa-1-thia-3-azaspiro[4.5]decan-4-one
CID 135989643
(2E)-8-amino-2-(7-phosphabicyclo[4.2.0]octa-1,5-dien-7-ylimino)-1-thia-3-azaspiro[4.5]decan-4-one
CID 143468638
8-fluorospiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097593
2-cycloheptylimino-5-ethyl-1,3-thiazolidin-4-one
CID 135414360

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The IUPAC name of 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one (CID 136595576) is 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one.
What is the SMILES notation for 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The canonical SMILES for 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one is O=C1N/C(=N/C2CC3[C@H](C2)C3(F)F)SC12CCCC2.
What is the InChIKey of 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
The InChIKey is JMJCYSOOSXBHOV-MGURRDGZSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c14-13(15)8-5-7(6-9(8)13)16-11-17-10(18)12(19-11)3-1-2-4-12/h7-9H,1-6H2,(H,16,17,18)/t7?,8-,9?/m0/s1.
What are the key properties of 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one?
2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one has a molecular weight of 286.35 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]imino]-1-thia-3-azaspiro[4.4]nonan-4-one is sourced from PubChem (CID 136595576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).