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

C10H12OS — CID 10866944

IUPACO-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate
SMILESCCOC(=S)C1=CC=CC12CC2
InChIInChI=1S/C10H12OS/c1-2-11-9(12)8-4-3-5-10(8)6-7-10/h3-5H,2,6-7H2,1H3
InChIKeyVEITWNYDPWAFKT-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.63
Rot. Bonds2

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

O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate (PubChem CID 10866944) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate.

Molecular Properties

Compound NameO-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate
PubChem CID10866944
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameO-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate
SMILESCCOC(=S)C1=CC=CC12CC2
InChIInChI=1S/C10H12OS/c1-2-11-9(12)8-4-3-5-10(8)6-7-10/h3-5H,2,6-7H2,1H3
InChIKeyVEITWNYDPWAFKT-UHFFFAOYSA-N
XLogP2.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-methyl spiro[2.4]hepta-4,6-diene-7-carbothioate
CID 10942810
8-Ethenyl-9-methyl-4-methylidene-6-oxaspiro[2.6]non-8-ene
CID 86186354

Frequently Asked Questions

What is the IUPAC name of O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
The IUPAC name of O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate (CID 10866944) is O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate.
What is the SMILES notation for O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
The canonical SMILES for O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate is CCOC(=S)C1=CC=CC12CC2.
What is the InChIKey of O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
The InChIKey is VEITWNYDPWAFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-2-11-9(12)8-4-3-5-10(8)6-7-10/h3-5H,2,6-7H2,1H3.
What are the key properties of O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate?
O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate has a molecular weight of 180.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl spiro[2.4]hepta-4,6-diene-7-carbothioate is sourced from PubChem (CID 10866944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).