1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one

C12H14OS — CID 156718541

IUPAC1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc2c(s1)CC(C)(C)C2
InChIInChI=1S/C12H14OS/c1-4-9(13)10-5-8-6-12(2,3)7-11(8)14-10/h4-5H,1,6-7H2,2-3H3
InChIKeyAITCTEKCKJSVDM-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.24
Rot. Bonds2

About 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one

1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one (PubChem CID 156718541) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one
PubChem CID156718541
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc2c(s1)CC(C)(C)C2
InChIInChI=1S/C12H14OS/c1-4-9(13)10-5-8-6-12(2,3)7-11(8)14-10/h4-5H,1,6-7H2,2-3H3
InChIKeyAITCTEKCKJSVDM-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one (CID 156718541) is 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one is C=CC(=O)c1cc2c(s1)CC(C)(C)C2.
What is the InChIKey of 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one?
The InChIKey is AITCTEKCKJSVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-4-9(13)10-5-8-6-12(2,3)7-11(8)14-10/h4-5H,1,6-7H2,2-3H3.
What are the key properties of 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one?
1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one has a molecular weight of 206.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 156718541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).