(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone

C9H9BrO2S — CID 79596386

IUPAC(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone
SMILESO=C(c1cscc1Br)C1CCCO1
InChIInChI=1S/C9H9BrO2S/c10-7-5-13-4-6(7)9(11)8-2-1-3-12-8/h4-5,8H,1-3H2
InChIKeyJOOIUBYJQYWFAF-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.87
Rot. Bonds2

About (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone

(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone (PubChem CID 79596386) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone
PubChem CID79596386
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone
SMILESO=C(c1cscc1Br)C1CCCO1
InChIInChI=1S/C9H9BrO2S/c10-7-5-13-4-6(7)9(11)8-2-1-3-12-8/h4-5,8H,1-3H2
InChIKeyJOOIUBYJQYWFAF-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dibromothiophen-2-yl)-(oxolan-2-yl)methanone
CID 79602229
(4-bromothiophen-3-yl)-(oxan-4-yl)methanone
CID 79596494
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-2-yl)methanone
CID 43340552
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
CID 79595074
(4-bromothiophen-3-yl)-(oxolan-3-yl)methanone
CID 79596493
(3-bromo-2-fluorophenyl)-[(2S)-oxolan-2-yl]methanone
CID 138750762
1-benzothiophen-3-yl(oxolan-2-yl)methanone
CID 43161875
(4-hydroxyphenyl)-(oxan-2-yl)methanone
CID 67839565
(5-bromo-4-chlorothiophen-2-yl)-(oxolan-2-yl)methanone
CID 80531560
(2-bromo-6-chlorophenyl)-(oxolan-2-yl)methanone
CID 130505775
[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone
CID 116592489
(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone
CID 79595403

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone?
The IUPAC name of (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone (CID 79596386) is (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone.
What is the SMILES notation for (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone?
The canonical SMILES for (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone is O=C(c1cscc1Br)C1CCCO1.
What is the InChIKey of (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone?
The InChIKey is JOOIUBYJQYWFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-7-5-13-4-6(7)9(11)8-2-1-3-12-8/h4-5,8H,1-3H2.
What are the key properties of (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone?
(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone has a molecular weight of 261.14 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-(oxolan-2-yl)methanone is sourced from PubChem (CID 79596386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).