1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane

C10H19IN2S — CID 156519246

IUPAC1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane
SMILESCSC(C)N1CCC2(CC1)CCN2I
InChIInChI=1S/C10H19IN2S/c1-9(14-2)12-6-3-10(4-7-12)5-8-13(10)11/h9H,3-8H2,1-2H3
InChIKeyYWJGGHABELSECT-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.59
Rot. Bonds2

About 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane

1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane (PubChem CID 156519246) has the molecular formula C10H19IN2S and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane
PubChem CID156519246
Molecular FormulaC10H19IN2S
Molecular Weight326.25 g/mol
Exact Mass326.03
IUPAC Name1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane
SMILESCSC(C)N1CCC2(CC1)CCN2I
InChIInChI=1S/C10H19IN2S/c1-9(14-2)12-6-3-10(4-7-12)5-8-13(10)11/h9H,3-8H2,1-2H3
InChIKeyYWJGGHABELSECT-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane?
The IUPAC name of 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane (CID 156519246) is 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane?
The canonical SMILES for 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane is CSC(C)N1CCC2(CC1)CCN2I.
What is the InChIKey of 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane?
The InChIKey is YWJGGHABELSECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19IN2S/c1-9(14-2)12-6-3-10(4-7-12)5-8-13(10)11/h9H,3-8H2,1-2H3.
What are the key properties of 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane?
1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane has a molecular weight of 326.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-7-(1-methylsulfanylethyl)-1,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 156519246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).