3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one

C7H10OS — CID 130374787

IUPAC3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one
SMILESO=C1CC2CCCC2S1
InChIInChI=1S/C7H10OS/c8-7-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2
InChIKeyLFLDAFMIDKQIMS-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.82
Rot. Bonds

About 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one

3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one (PubChem CID 130374787) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one
PubChem CID130374787
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one
SMILESO=C1CC2CCCC2S1
InChIInChI=1S/C7H10OS/c8-7-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2
InChIKeyLFLDAFMIDKQIMS-UHFFFAOYSA-N
XLogP1.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one?
The IUPAC name of 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one (CID 130374787) is 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one is O=C1CC2CCCC2S1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one?
The InChIKey is LFLDAFMIDKQIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c8-7-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one?
3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one has a molecular weight of 142.22 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydrocyclopenta[b]thiophen-2-one is sourced from PubChem (CID 130374787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).