(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one

C7H11BrO2 — CID 134965228

IUPAC(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
SMILESCC[C@H](Br)[C@@H]1CCC(=O)O1
InChIInChI=1S/C7H11BrO2/c1-2-5(8)6-3-4-7(9)10-6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyPMTPINAHIIQZOG-WDSKDSINSA-N
MW207.07 g/mol
LogP1.87
Rot. Bonds2

About (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one

(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one (PubChem CID 134965228) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
PubChem CID134965228
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Name(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
SMILESCC[C@H](Br)[C@@H]1CCC(=O)O1
InChIInChI=1S/C7H11BrO2/c1-2-5(8)6-3-4-7(9)10-6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyPMTPINAHIIQZOG-WDSKDSINSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one (CID 134965228) is (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one is CC[C@H](Br)[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one?
The InChIKey is PMTPINAHIIQZOG-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11BrO2/c1-2-5(8)6-3-4-7(9)10-6/h5-6H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one?
(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one has a molecular weight of 207.07 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S)-1-bromopropyl]oxolan-2-one is sourced from PubChem (CID 134965228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).