5-methylidenecyclopenta[b]thiophene-4,6-dione

C8H4O2S — CID 20739736

IUPAC5-methylidenecyclopenta[b]thiophene-4,6-dione
SMILESC=C1C(=O)c2ccsc2C1=O
InChIInChI=1S/C8H4O2S/c1-4-6(9)5-2-3-11-8(5)7(4)10/h2-3H,1H2
InChIKeyBPXRPZORNUAPKM-UHFFFAOYSA-N
MW164.18 g/mol
LogP1.68
Rot. Bonds

About 5-methylidenecyclopenta[b]thiophene-4,6-dione

5-methylidenecyclopenta[b]thiophene-4,6-dione (PubChem CID 20739736) has the molecular formula C8H4O2S and a molecular weight of 164.18 g/mol. Its IUPAC name is 5-methylidenecyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name5-methylidenecyclopenta[b]thiophene-4,6-dione
PubChem CID20739736
Molecular FormulaC8H4O2S
Molecular Weight164.18 g/mol
Exact Mass163.99
IUPAC Name5-methylidenecyclopenta[b]thiophene-4,6-dione
SMILESC=C1C(=O)c2ccsc2C1=O
InChIInChI=1S/C8H4O2S/c1-4-6(9)5-2-3-11-8(5)7(4)10/h2-3H,1H2
InChIKeyBPXRPZORNUAPKM-UHFFFAOYSA-N
XLogP1.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylidenecyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 5-methylidenecyclopenta[b]thiophene-4,6-dione (CID 20739736) is 5-methylidenecyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 5-methylidenecyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 5-methylidenecyclopenta[b]thiophene-4,6-dione is C=C1C(=O)c2ccsc2C1=O.
What is the InChIKey of 5-methylidenecyclopenta[b]thiophene-4,6-dione?
The InChIKey is BPXRPZORNUAPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O2S/c1-4-6(9)5-2-3-11-8(5)7(4)10/h2-3H,1H2.
What are the key properties of 5-methylidenecyclopenta[b]thiophene-4,6-dione?
5-methylidenecyclopenta[b]thiophene-4,6-dione has a molecular weight of 164.18 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidenecyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 20739736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).