2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one

C15H17BrOS — CID 6621213

IUPAC2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one
SMILESO=C1C(=Cc2cc(Br)cs2)CCC1C1CCCC1
InChIInChI=1S/C15H17BrOS/c16-12-8-13(18-9-12)7-11-5-6-14(15(11)17)10-3-1-2-4-10/h7-10,14H,1-6H2
InChIKeyPRFWNWIHKUESMB-UHFFFAOYSA-N
MW325.27 g/mol
LogP5.06
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one

2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one (PubChem CID 6621213) has the molecular formula C15H17BrOS and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one
PubChem CID6621213
Molecular FormulaC15H17BrOS
Molecular Weight325.27 g/mol
Exact Mass324.02
IUPAC Name2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one
SMILESO=C1C(=Cc2cc(Br)cs2)CCC1C1CCCC1
InChIInChI=1S/C15H17BrOS/c16-12-8-13(18-9-12)7-11-5-6-14(15(11)17)10-3-1-2-4-10/h7-10,14H,1-6H2
InChIKeyPRFWNWIHKUESMB-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.27
LogP ≤ 55.06
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 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one (CID 6621213) is 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one is O=C1C(=Cc2cc(Br)cs2)CCC1C1CCCC1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one?
The InChIKey is PRFWNWIHKUESMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrOS/c16-12-8-13(18-9-12)7-11-5-6-14(15(11)17)10-3-1-2-4-10/h7-10,14H,1-6H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one?
2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one has a molecular weight of 325.27 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylidene]-5-cyclopentylcyclopentan-1-one is sourced from PubChem (CID 6621213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).