4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one

C9H12OS — CID 134996240

IUPAC4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one
SMILESCC1(C)CC(=O)C2=C1CCS2
InChIInChI=1S/C9H12OS/c1-9(2)5-7(10)8-6(9)3-4-11-8/h3-5H2,1-2H3
InChIKeyGQHVRMFSWAHUHO-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.38
Rot. Bonds

About 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one

4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one (PubChem CID 134996240) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one.

Molecular Properties

Compound Name4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one
PubChem CID134996240
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one
SMILESCC1(C)CC(=O)C2=C1CCS2
InChIInChI=1S/C9H12OS/c1-9(2)5-7(10)8-6(9)3-4-11-8/h3-5H2,1-2H3
InChIKeyGQHVRMFSWAHUHO-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one?
The IUPAC name of 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one (CID 134996240) is 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one.
What is the SMILES notation for 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one?
The canonical SMILES for 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one is CC1(C)CC(=O)C2=C1CCS2.
What is the InChIKey of 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one?
The InChIKey is GQHVRMFSWAHUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-9(2)5-7(10)8-6(9)3-4-11-8/h3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one?
4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one has a molecular weight of 168.26 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,5-dihydro-2H-cyclopenta[b]thiophen-6-one is sourced from PubChem (CID 134996240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).