2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene

C8H12OS — CID 22555555

IUPAC2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene
SMILESCCOCSC1=CCC=C1
InChIInChI=1S/C8H12OS/c1-2-9-7-10-8-5-3-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyUCEJUUAADKBSQV-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.56
Rot. Bonds4

About 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene

2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene (PubChem CID 22555555) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene
PubChem CID22555555
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene
SMILESCCOCSC1=CCC=C1
InChIInChI=1S/C8H12OS/c1-2-9-7-10-8-5-3-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyUCEJUUAADKBSQV-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene?
The IUPAC name of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene (CID 22555555) is 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene.
What is the SMILES notation for 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene?
The canonical SMILES for 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene is CCOCSC1=CCC=C1.
What is the InChIKey of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene?
The InChIKey is UCEJUUAADKBSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-2-9-7-10-8-5-3-4-6-8/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene?
2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene has a molecular weight of 156.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfanyl)cyclopenta-1,3-diene is sourced from PubChem (CID 22555555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).