1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone

C12H13BrOS — CID 114967361

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)s1)C1CC2CC2C1
InChIInChI=1S/C12H13BrOS/c13-12-2-1-10(15-12)6-11(14)9-4-7-3-8(7)5-9/h1-2,7-9H,3-6H2
InChIKeyDVQRJGOURHDOSH-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.67
Rot. Bonds3

About 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone

1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone (PubChem CID 114967361) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone
PubChem CID114967361
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)s1)C1CC2CC2C1
InChIInChI=1S/C12H13BrOS/c13-12-2-1-10(15-12)6-11(14)9-4-7-3-8(7)5-9/h1-2,7-9H,3-6H2
InChIKeyDVQRJGOURHDOSH-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967512
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone
CID 114967448
1-[5-(aminomethyl)oxolan-2-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 116589040
2-bromo-5-(2-chloroprop-2-enyl)thiophene
CID 24722149
1-[2-(5-bromothiophen-2-yl)acetyl]piperidine-4-carboxylic acid
CID 119166508
2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573285
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804583
2-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927002
(Z)-1-(5-bromothiophen-2-yl)-3-ethylpent-3-en-2-one
CID 103447381
1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one
CID 103458766
2-(5-bromothiophen-2-yl)-1-(4-propan-2-ylmorpholin-2-yl)ethanone
CID 79657983
N-[(5-bromothiophen-2-yl)methyl]-N-methylazetidine-3-carboxamide
CID 115158927

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone (CID 114967361) is 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone is O=C(Cc1ccc(Br)s1)C1CC2CC2C1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone?
The InChIKey is DVQRJGOURHDOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c13-12-2-1-10(15-12)6-11(14)9-4-7-3-8(7)5-9/h1-2,7-9H,3-6H2.
What are the key properties of 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone?
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone has a molecular weight of 285.21 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 114967361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).