4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene

C9H14OS — CID 134214463

IUPAC4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene
SMILESCCOSC1C=CC2C(C)C12
InChIInChI=1S/C9H14OS/c1-3-10-11-8-5-4-7-6(2)9(7)8/h4-9H,3H2,1-2H3
InChIKeyDZLAWVYKRNMLAH-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.49
Rot. Bonds3

About 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene

4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene (PubChem CID 134214463) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene.

Molecular Properties

Compound Name4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene
PubChem CID134214463
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene
SMILESCCOSC1C=CC2C(C)C12
InChIInChI=1S/C9H14OS/c1-3-10-11-8-5-4-7-6(2)9(7)8/h4-9H,3H2,1-2H3
InChIKeyDZLAWVYKRNMLAH-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene?
The IUPAC name of 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene (CID 134214463) is 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene.
What is the SMILES notation for 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene?
The canonical SMILES for 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene is CCOSC1C=CC2C(C)C12.
What is the InChIKey of 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene?
The InChIKey is DZLAWVYKRNMLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-3-10-11-8-5-4-7-6(2)9(7)8/h4-9H,3H2,1-2H3.
What are the key properties of 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene?
4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene has a molecular weight of 170.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxysulfanyl-6-methylbicyclo[3.1.0]hex-2-ene is sourced from PubChem (CID 134214463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).