(2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one

C7H9BrO2 — CID 130763673

IUPAC(2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H]([C@@H](C)Br)OC1=O
InChIInChI=1S/C7H9BrO2/c1-4-3-6(5(2)8)10-7(4)9/h3,5-6H,1-2H3/t5-,6+/m1/s1
InChIKeyIZBPQLOYDUCBDI-RITPCOANSA-N
MW205.05 g/mol
LogP1.64
Rot. Bonds1

About (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one

(2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one (PubChem CID 130763673) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one
PubChem CID130763673
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Name(2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one
SMILESCC1=C[C@@H]([C@@H](C)Br)OC1=O
InChIInChI=1S/C7H9BrO2/c1-4-3-6(5(2)8)10-7(4)9/h3,5-6H,1-2H3/t5-,6+/m1/s1
InChIKeyIZBPQLOYDUCBDI-RITPCOANSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.64
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

3,5-Dimethylfuran-2(5H)-one
CID 318158
4-bromo-5-(dibromomethyl)-3-methylfuran-2(5H)-one
CID 44447106
4-bromo-5-methyl-2(5H)-furanone
CID 14708620
ethyl (Z)-2-(bromomethyl)hex-2-enoate
CID 13762684
Methyl 2-(bromomethyl)hex-2-enoate
CID 53942542
methyl (2Z)-2-(bromomethyl)hex-2-enoate
CID 642271
4-Bromo-2-methylpent-2-enoic acid, methyl ester
CID 5371559
5-Ethyl-3-methylfuran-2(5H)-one
CID 13297888
3-(1-bromoethyl)-5H-furan-2-one
CID 13902459
(2R)-2-(3-bromopropyl)-2H-furan-5-one
CID 134969509
4-(bromomethyl)-2-ethenyl-2H-furan-5-one
CID 162399330
4-(bromomethyl)-2-methyl-2H-furan-5-one
CID 12258902

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one (CID 130763673) is (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one is CC1=C[C@@H]([C@@H](C)Br)OC1=O.
What is the InChIKey of (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one?
The InChIKey is IZBPQLOYDUCBDI-RITPCOANSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-4-3-6(5(2)8)10-7(4)9/h3,5-6H,1-2H3/t5-,6+/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one?
(2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one has a molecular weight of 205.05 g/mol, XLogP of 1.64, 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]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 130763673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).