4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one

C10H14OS — CID 10352333

IUPAC4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one
SMILESCCCSC1CC(=O)C2C=CC12
InChIInChI=1S/C10H14OS/c1-2-5-12-10-6-9(11)7-3-4-8(7)10/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyUJSHUFJUHUSOSV-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.27
Rot. Bonds3

About 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one

4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one (PubChem CID 10352333) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one.

Molecular Properties

Compound Name4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one
PubChem CID10352333
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one
SMILESCCCSC1CC(=O)C2C=CC12
InChIInChI=1S/C10H14OS/c1-2-5-12-10-6-9(11)7-3-4-8(7)10/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyUJSHUFJUHUSOSV-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one?
The IUPAC name of 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one (CID 10352333) is 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one.
What is the SMILES notation for 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one?
The canonical SMILES for 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one is CCCSC1CC(=O)C2C=CC12.
What is the InChIKey of 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one?
The InChIKey is UJSHUFJUHUSOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-2-5-12-10-6-9(11)7-3-4-8(7)10/h3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one?
4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one has a molecular weight of 182.29 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfanylbicyclo[3.2.0]hept-6-en-2-one is sourced from PubChem (CID 10352333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).