(2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one

C6H7BrO2 — CID 130835071

IUPAC(2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one
SMILESC[C@@H](Br)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C6H7BrO2/c1-4(7)5-2-3-6(8)9-5/h2-5H,1H3/t4-,5+/m1/s1
InChIKeyLDEXMTLUVSEUPE-UHNVWZDZSA-N
MW191.02 g/mol
LogP1.25
Rot. Bonds1

About (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one

(2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one (PubChem CID 130835071) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one
PubChem CID130835071
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name(2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one
SMILESC[C@@H](Br)[C@@H]1C=CC(=O)O1
InChIInChI=1S/C6H7BrO2/c1-4(7)5-2-3-6(8)9-5/h2-5H,1H3/t4-,5+/m1/s1
InChIKeyLDEXMTLUVSEUPE-UHNVWZDZSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-2-pentenoic acid gamma-lactone
CID 11558
5-ethyl-2(5H)-furanone
CID 16997
3-Bromo-5-methylfuran-2(5H)-one
CID 3018649
(R)-(-)-2-Hexen-4-olid
CID 11137122
(R)-5-methylfuran-2(5H)-one
CID 9548741
(S)-5-methylfuran-2(5H)-one
CID 9548740
(S)-5-Ethylfuran-2(5H)-one
CID 10877078
Ethyl (2E)-6-bromohex-2-enoate
CID 9991050
Ethyl (E)-7-bromohept-2-enoate
CID 10243149
propan-2-yl (2E)-2-(3-bromooxolan-2-ylidene)acetate
CID 11543319
4-bromo-5-methyl-2(5H)-furanone
CID 14708620
3,4-dibromo-2-prop-2-enyl-2H-furan-5-one
CID 10423864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one (CID 130835071) is (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one is C[C@@H](Br)[C@@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one?
The InChIKey is LDEXMTLUVSEUPE-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-4(7)5-2-3-6(8)9-5/h2-5H,1H3/t4-,5+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one?
(2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one has a molecular weight of 191.02 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-bromoethyl]-2H-furan-5-one is sourced from PubChem (CID 130835071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).