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

C12H13ClOS — CID 114967512

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)s1)C1CC2CC2C1
InChIInChI=1S/C12H13ClOS/c13-12-2-1-10(15-12)6-11(14)9-4-7-3-8(7)5-9/h1-2,7-9H,3-6H2
InChIKeyAXAAUGXUAJSRRX-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.56
Rot. Bonds3

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

1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone (PubChem CID 114967512) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone
PubChem CID114967512
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(Cl)s1)C1CC2CC2C1
InChIInChI=1S/C12H13ClOS/c13-12-2-1-10(15-12)6-11(14)9-4-7-3-8(7)5-9/h1-2,7-9H,3-6H2
InChIKeyAXAAUGXUAJSRRX-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromothiophen-2-yl)ethanone
CID 114967361
1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 65402113
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanol
CID 115785978
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
CID 79971128
2-(5-chlorothiophen-2-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572587
1-(5-chlorothiophen-2-yl)-3-(3-ethoxycyclobutyl)propan-2-one
CID 103167780
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 79088013
1-[2-(5-chlorothiophen-2-yl)acetyl]piperidine-4-carboxamide
CID 110767679
1-(3-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103042704
2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 110806581
1-(5-amino-2-pyridinyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 116605238
3-amino-N-[(5-chlorothiophen-2-yl)methyl]cyclobutane-1-carboxamide
CID 115161504

Frequently Asked Questions

What is the IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone (CID 114967512) is 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone is O=C(Cc1ccc(Cl)s1)C1CC2CC2C1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is AXAAUGXUAJSRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/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-chlorothiophen-2-yl)ethanone?
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 240.75 g/mol, XLogP of 3.56, 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-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 114967512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).