O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate

C13H20O3S2 — CID 14360944

IUPACO-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate
SMILESC=CCC1(C)C(OC(=S)SC)CCC12OCCO2
InChIInChI=1S/C13H20O3S2/c1-4-6-12(2)10(16-11(17)18-3)5-7-13(12)14-8-9-15-13/h4,10H,1,5-9H2,2-3H3
InChIKeyMOECGUDMSSUVNJ-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.14
Rot. Bonds3

About O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate

O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate (PubChem CID 14360944) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate
PubChem CID14360944
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC NameO-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate
SMILESC=CCC1(C)C(OC(=S)SC)CCC12OCCO2
InChIInChI=1S/C13H20O3S2/c1-4-6-12(2)10(16-11(17)18-3)5-7-13(12)14-8-9-15-13/h4,10H,1,5-9H2,2-3H3
InChIKeyMOECGUDMSSUVNJ-UHFFFAOYSA-N
XLogP3.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate?
The IUPAC name of O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate (CID 14360944) is O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate?
The canonical SMILES for O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate is C=CCC1(C)C(OC(=S)SC)CCC12OCCO2.
What is the InChIKey of O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate?
The InChIKey is MOECGUDMSSUVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-4-6-12(2)10(16-11(17)18-3)5-7-13(12)14-8-9-15-13/h4,10H,1,5-9H2,2-3H3.
What are the key properties of O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate?
O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate has a molecular weight of 288.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(9-methyl-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl) methylsulfanylmethanethioate is sourced from PubChem (CID 14360944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).