1,4-oxathiocan-3-yl 2-bromoacetate

C8H13BrO3S — CID 59637927

IUPAC1,4-oxathiocan-3-yl 2-bromoacetate
SMILESO=C(CBr)OC1COCCCCS1
InChIInChI=1S/C8H13BrO3S/c9-5-7(10)12-8-6-11-3-1-2-4-13-8/h8H,1-6H2
InChIKeyQSZUWSRDBSKVSU-UHFFFAOYSA-N
MW269.16 g/mol
LogP1.79
Rot. Bonds2

About 1,4-oxathiocan-3-yl 2-bromoacetate

1,4-oxathiocan-3-yl 2-bromoacetate (PubChem CID 59637927) has the molecular formula C8H13BrO3S and a molecular weight of 269.16 g/mol. Its IUPAC name is 1,4-oxathiocan-3-yl 2-bromoacetate.

Molecular Properties

Compound Name1,4-oxathiocan-3-yl 2-bromoacetate
PubChem CID59637927
Molecular FormulaC8H13BrO3S
Molecular Weight269.16 g/mol
Exact Mass267.98
IUPAC Name1,4-oxathiocan-3-yl 2-bromoacetate
SMILESO=C(CBr)OC1COCCCCS1
InChIInChI=1S/C8H13BrO3S/c9-5-7(10)12-8-6-11-3-1-2-4-13-8/h8H,1-6H2
InChIKeyQSZUWSRDBSKVSU-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-oxathiocan-3-yl 2-bromoacetate?
The IUPAC name of 1,4-oxathiocan-3-yl 2-bromoacetate (CID 59637927) is 1,4-oxathiocan-3-yl 2-bromoacetate.
What is the SMILES notation for 1,4-oxathiocan-3-yl 2-bromoacetate?
The canonical SMILES for 1,4-oxathiocan-3-yl 2-bromoacetate is O=C(CBr)OC1COCCCCS1.
What is the InChIKey of 1,4-oxathiocan-3-yl 2-bromoacetate?
The InChIKey is QSZUWSRDBSKVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3S/c9-5-7(10)12-8-6-11-3-1-2-4-13-8/h8H,1-6H2.
What are the key properties of 1,4-oxathiocan-3-yl 2-bromoacetate?
1,4-oxathiocan-3-yl 2-bromoacetate has a molecular weight of 269.16 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiocan-3-yl 2-bromoacetate is sourced from PubChem (CID 59637927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).