1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol

C12H23NS — CID 90872453

IUPAC1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol
SMILESCCC(S)N1CCC2(CCC(C)C2)C1
InChIInChI=1S/C12H23NS/c1-3-11(14)13-7-6-12(9-13)5-4-10(2)8-12/h10-11,14H,3-9H2,1-2H3
InChIKeyCWVXFJVGLIYFBO-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.16
Rot. Bonds2

About 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol

1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol (PubChem CID 90872453) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol.

Molecular Properties

Compound Name1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol
PubChem CID90872453
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol
SMILESCCC(S)N1CCC2(CCC(C)C2)C1
InChIInChI=1S/C12H23NS/c1-3-11(14)13-7-6-12(9-13)5-4-10(2)8-12/h10-11,14H,3-9H2,1-2H3
InChIKeyCWVXFJVGLIYFBO-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol?
The IUPAC name of 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol (CID 90872453) is 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol.
What is the SMILES notation for 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol?
The canonical SMILES for 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol is CCC(S)N1CCC2(CCC(C)C2)C1.
What is the InChIKey of 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol?
The InChIKey is CWVXFJVGLIYFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-3-11(14)13-7-6-12(9-13)5-4-10(2)8-12/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol?
1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol has a molecular weight of 213.39 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methyl-2-azaspiro[4.4]nonan-2-yl)propane-1-thiol is sourced from PubChem (CID 90872453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).