tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate

C13H22N2O2S — CID 118238455

IUPACtert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNC2)C(=S)C1
InChIInChI=1S/C13H22N2O2S/c1-12(2,3)17-11(16)15-7-5-13(10(18)8-15)4-6-14-9-13/h14H,4-9H2,1-3H3
InChIKeyBPIDOSYCDJGCKV-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.98
Rot. Bonds

About tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 118238455) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID118238455
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nametert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNC2)C(=S)C1
InChIInChI=1S/C13H22N2O2S/c1-12(2,3)17-11(16)15-7-5-13(10(18)8-15)4-6-14-9-13/h14H,4-9H2,1-3H3
InChIKeyBPIDOSYCDJGCKV-UHFFFAOYSA-N
XLogP1.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379509
tert-butyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82387927
tert-butyl 10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 74788415
tert-butyl 11-oxo-2,7-diazaspiro[4.6]undecane-7-carboxylate
CID 83488912
tert-butyl (5S)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 86330800
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate
CID 124518584
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167205373
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 118238455) is tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCNC2)C(=S)C1.
What is the InChIKey of tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is BPIDOSYCDJGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-12(2,3)17-11(16)15-7-5-13(10(18)8-15)4-6-14-9-13/h14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-sulfanylidene-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 118238455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).