O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate

C9H10OS — CID 10942810

IUPACO-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate
SMILESCOC(=S)C1=CC=CC12CC2
InChIInChI=1S/C9H10OS/c1-10-8(11)7-3-2-4-9(7)5-6-9/h2-4H,5-6H2,1H3
InChIKeyFNYQGOOIVFAXNJ-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.24
Rot. Bonds1

About O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate

O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate (PubChem CID 10942810) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate.

Molecular Properties

Compound NameO-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate
PubChem CID10942810
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC NameO-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate
SMILESCOC(=S)C1=CC=CC12CC2
InChIInChI=1S/C9H10OS/c1-10-8(11)7-3-2-4-9(7)5-6-9/h2-4H,5-6H2,1H3
InChIKeyFNYQGOOIVFAXNJ-UHFFFAOYSA-N
XLogP2.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
The IUPAC name of O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate (CID 10942810) is O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate.
What is the SMILES notation for O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
The canonical SMILES for O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate is COC(=S)C1=CC=CC12CC2.
What is the InChIKey of O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
The InChIKey is FNYQGOOIVFAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-10-8(11)7-3-2-4-9(7)5-6-9/h2-4H,5-6H2,1H3.
What are the key properties of O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate has a molecular weight of 166.24 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate is sourced from PubChem (CID 10942810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).