(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol

C12H23NO2S — CID 72893259

IUPAC(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol
SMILESCSCCCN1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C12H23NO2S/c1-16-8-2-5-13-6-3-12(4-7-13)10(14)9-11(12)15/h10-11,14-15H,2-9H2,1H3/t10-,11+
InChIKeyDFNCRZBNYPKBBN-PHIMTYICSA-N
MW245.39 g/mol
LogP0.95
Rot. Bonds4

About (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol

(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 72893259) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID72893259
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol
SMILESCSCCCN1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C12H23NO2S/c1-16-8-2-5-13-6-3-12(4-7-13)10(14)9-11(12)15/h10-11,14-15H,2-9H2,1H3/t10-,11+
InChIKeyDFNCRZBNYPKBBN-PHIMTYICSA-N
XLogP0.95
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol (CID 72893259) is (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol is CSCCCN1CCC2(CC1)[C@H](O)C[C@@H]2O.
What is the InChIKey of (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is DFNCRZBNYPKBBN-PHIMTYICSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-16-8-2-5-13-6-3-12(4-7-13)10(14)9-11(12)15/h10-11,14-15H,2-9H2,1H3/t10-,11+.
What are the key properties of (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol?
(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 245.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 72893259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).