(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one

C9H9BrO2S — CID 134965227

IUPAC(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one
SMILESO=C1CC[C@@H](Br)[C@H](c2cccs2)O1
InChIInChI=1S/C9H9BrO2S/c10-6-3-4-8(11)12-9(6)7-2-1-5-13-7/h1-2,5-6,9H,3-4H2/t6-,9-/m1/s1
InChIKeyPQKCVRKFBVVTBX-HZGVNTEJSA-N
MW261.14 g/mol
LogP2.89
Rot. Bonds1

About (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one

(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one (PubChem CID 134965227) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one.

Molecular Properties

Compound Name(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one
PubChem CID134965227
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Name(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one
SMILESO=C1CC[C@@H](Br)[C@H](c2cccs2)O1
InChIInChI=1S/C9H9BrO2S/c10-6-3-4-8(11)12-9(6)7-2-1-5-13-7/h1-2,5-6,9H,3-4H2/t6-,9-/m1/s1
InChIKeyPQKCVRKFBVVTBX-HZGVNTEJSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
1,4-dithiophen-2-yl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 77153151
(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one
CID 101204695
4-thiophen-2-yl-1,3-oxazolidine-2,5-dione
CID 13312725
3-thiophen-2-yloxolan-2-one
CID 142704105
3-hydroxy-4-thiophen-2-ylazetidin-2-one
CID 11988427
(3R,4R)-3-hydroxy-4-thiophen-2-ylazetidin-2-one
CID 54262037
2-oxo-5-thiophen-2-yloxolane-3-carbonitrile
CID 82125687
2-sulfanylidene-5-thiophen-2-yl-1,3-oxazolidin-4-one
CID 21271225
5-thiophen-2-ylmorpholin-3-one
CID 126971724
2-thiophen-2-yloxan-3-amine
CID 79365694

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one?
The IUPAC name of (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one (CID 134965227) is (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one.
What is the SMILES notation for (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one?
The canonical SMILES for (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one is O=C1CC[C@@H](Br)[C@H](c2cccs2)O1.
What is the InChIKey of (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one?
The InChIKey is PQKCVRKFBVVTBX-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H9BrO2S/c10-6-3-4-8(11)12-9(6)7-2-1-5-13-7/h1-2,5-6,9H,3-4H2/t6-,9-/m1/s1.
What are the key properties of (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one?
(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one has a molecular weight of 261.14 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one is sourced from PubChem (CID 134965227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).