4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane

C9H16OS2 — CID 170710478

IUPAC4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane
SMILESCOC1C(C)SSC12CCCC2
InChIInChI=1S/C9H16OS2/c1-7-8(10-2)9(12-11-7)5-3-4-6-9/h7-8H,3-6H2,1-2H3
InChIKeyJBGYXNSQZINNTR-UHFFFAOYSA-N
MW204.36 g/mol
LogP3.10
Rot. Bonds1

About 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane

4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane (PubChem CID 170710478) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane.

Molecular Properties

Compound Name4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane
PubChem CID170710478
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane
SMILESCOC1C(C)SSC12CCCC2
InChIInChI=1S/C9H16OS2/c1-7-8(10-2)9(12-11-7)5-3-4-6-9/h7-8H,3-6H2,1-2H3
InChIKeyJBGYXNSQZINNTR-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane?
The IUPAC name of 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane (CID 170710478) is 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane.
What is the SMILES notation for 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane?
The canonical SMILES for 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane is COC1C(C)SSC12CCCC2.
What is the InChIKey of 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane?
The InChIKey is JBGYXNSQZINNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c1-7-8(10-2)9(12-11-7)5-3-4-6-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane?
4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane has a molecular weight of 204.36 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-1,2-dithiaspiro[4.4]nonane is sourced from PubChem (CID 170710478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).