2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one

C8H7BrOS — CID 131606917

IUPAC2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one
SMILESCC1Cc2cc(Br)sc2C1=O
InChIInChI=1S/C8H7BrOS/c1-4-2-5-3-6(9)11-8(5)7(4)10/h3-4H,2H2,1H3
InChIKeyGDJNYYYECRBXNV-UHFFFAOYSA-N
MW231.11 g/mol
LogP2.89
Rot. Bonds

About 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one

2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one (PubChem CID 131606917) has the molecular formula C8H7BrOS and a molecular weight of 231.11 g/mol. Its IUPAC name is 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one.

Molecular Properties

Compound Name2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one
PubChem CID131606917
Molecular FormulaC8H7BrOS
Molecular Weight231.11 g/mol
Exact Mass229.94
IUPAC Name2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one
SMILESCC1Cc2cc(Br)sc2C1=O
InChIInChI=1S/C8H7BrOS/c1-4-2-5-3-6(9)11-8(5)7(4)10/h3-4H,2H2,1H3
InChIKeyGDJNYYYECRBXNV-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
The IUPAC name of 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one (CID 131606917) is 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one.
What is the SMILES notation for 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
The canonical SMILES for 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one is CC1Cc2cc(Br)sc2C1=O.
What is the InChIKey of 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
The InChIKey is GDJNYYYECRBXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrOS/c1-4-2-5-3-6(9)11-8(5)7(4)10/h3-4H,2H2,1H3.
What are the key properties of 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one?
2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one has a molecular weight of 231.11 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-4,5-dihydrocyclopenta[b]thiophen-6-one is sourced from PubChem (CID 131606917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).