1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone

C8H11BrO — CID 90274184

IUPAC1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone
SMILESCC(=O)C1C=C[C@@H](Br)CC1
InChIInChI=1S/C8H11BrO/c1-6(10)7-2-4-8(9)5-3-7/h2,4,7-8H,3,5H2,1H3/t7?,8-/m1/s1
InChIKeyUITIZNOSRGNBDA-BRFYHDHCSA-N
MW203.08 g/mol
LogP2.31
Rot. Bonds1

About 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone

1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone (PubChem CID 90274184) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone
PubChem CID90274184
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone
SMILESCC(=O)C1C=C[C@@H](Br)CC1
InChIInChI=1S/C8H11BrO/c1-6(10)7-2-4-8(9)5-3-7/h2,4,7-8H,3,5H2,1H3/t7?,8-/m1/s1
InChIKeyUITIZNOSRGNBDA-BRFYHDHCSA-N
XLogP2.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone?
The IUPAC name of 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone (CID 90274184) is 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone is CC(=O)C1C=C[C@@H](Br)CC1.
What is the InChIKey of 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone?
The InChIKey is UITIZNOSRGNBDA-BRFYHDHCSA-N. The full InChI is InChI=1S/C8H11BrO/c1-6(10)7-2-4-8(9)5-3-7/h2,4,7-8H,3,5H2,1H3/t7?,8-/m1/s1.
What are the key properties of 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone?
1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone has a molecular weight of 203.08 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-bromocyclohex-2-en-1-yl]ethanone is sourced from PubChem (CID 90274184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).