(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one

C11H16N2OS — CID 171632193

IUPAC(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one
SMILESC[C@@H](N=C=S)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C11H16N2OS/c1-9(12-8-15)10(14)13-6-4-11(2-3-11)5-7-13/h9H,2-7H2,1H3/t9-/m1/s1
InChIKeyHQBLFDOLCMWXTD-SECBINFHSA-N
MW224.33 g/mol
LogP1.88
Rot. Bonds2

About (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one

(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one (PubChem CID 171632193) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one.

Molecular Properties

Compound Name(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one
PubChem CID171632193
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one
SMILESC[C@@H](N=C=S)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C11H16N2OS/c1-9(12-8-15)10(14)13-6-4-11(2-3-11)5-7-13/h9H,2-7H2,1H3/t9-/m1/s1
InChIKeyHQBLFDOLCMWXTD-SECBINFHSA-N
XLogP1.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one?
The IUPAC name of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one (CID 171632193) is (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one.
What is the SMILES notation for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one?
The canonical SMILES for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one is C[C@@H](N=C=S)C(=O)N1CCC2(CC1)CC2.
What is the InChIKey of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one?
The InChIKey is HQBLFDOLCMWXTD-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-9(12-8-15)10(14)13-6-4-11(2-3-11)5-7-13/h9H,2-7H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one?
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one has a molecular weight of 224.33 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-isothiocyanatopropan-1-one is sourced from PubChem (CID 171632193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).