(4S)-4-bromo-3-tert-butyloxane

C9H17BrO — CID 90290968

IUPAC(4S)-4-bromo-3-tert-butyloxane
SMILESCC(C)(C)C1COCC[C@@H]1Br
InChIInChI=1S/C9H17BrO/c1-9(2,3)7-6-11-5-4-8(7)10/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyCRAVBIVEWHPLAA-MQWKRIRWSA-N
MW221.14 g/mol
LogP2.83
Rot. Bonds

About (4S)-4-bromo-3-tert-butyloxane

(4S)-4-bromo-3-tert-butyloxane (PubChem CID 90290968) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is (4S)-4-bromo-3-tert-butyloxane.

Molecular Properties

Compound Name(4S)-4-bromo-3-tert-butyloxane
PubChem CID90290968
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name(4S)-4-bromo-3-tert-butyloxane
SMILESCC(C)(C)C1COCC[C@@H]1Br
InChIInChI=1S/C9H17BrO/c1-9(2,3)7-6-11-5-4-8(7)10/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1
InChIKeyCRAVBIVEWHPLAA-MQWKRIRWSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4S)-4-bromo-3-tert-butyloxane?
The IUPAC name of (4S)-4-bromo-3-tert-butyloxane (CID 90290968) is (4S)-4-bromo-3-tert-butyloxane.
What is the SMILES notation for (4S)-4-bromo-3-tert-butyloxane?
The canonical SMILES for (4S)-4-bromo-3-tert-butyloxane is CC(C)(C)C1COCC[C@@H]1Br.
What is the InChIKey of (4S)-4-bromo-3-tert-butyloxane?
The InChIKey is CRAVBIVEWHPLAA-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H17BrO/c1-9(2,3)7-6-11-5-4-8(7)10/h7-8H,4-6H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of (4S)-4-bromo-3-tert-butyloxane?
(4S)-4-bromo-3-tert-butyloxane has a molecular weight of 221.14 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-bromo-3-tert-butyloxane is sourced from PubChem (CID 90290968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).