(2S,3R)-3-bromo-2-methoxypentane

C6H13BrO — CID 6430986

IUPAC(2S,3R)-3-bromo-2-methoxypentane
SMILESCC[C@@H](Br)[C@H](C)OC
InChIInChI=1S/C6H13BrO/c1-4-6(7)5(2)8-3/h5-6H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyHZOOMUCVVMOMOV-NTSWFWBYSA-N
MW181.07 g/mol
LogP2.19
Rot. Bonds3

About (2S,3R)-3-bromo-2-methoxypentane

(2S,3R)-3-bromo-2-methoxypentane (PubChem CID 6430986) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is (2S,3R)-3-bromo-2-methoxypentane.

Molecular Properties

Compound Name(2S,3R)-3-bromo-2-methoxypentane
PubChem CID6430986
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name(2S,3R)-3-bromo-2-methoxypentane
SMILESCC[C@@H](Br)[C@H](C)OC
InChIInChI=1S/C6H13BrO/c1-4-6(7)5(2)8-3/h5-6H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyHZOOMUCVVMOMOV-NTSWFWBYSA-N
XLogP2.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.19
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 (2S,3R)-3-bromo-2-methoxypentane?
The IUPAC name of (2S,3R)-3-bromo-2-methoxypentane (CID 6430986) is (2S,3R)-3-bromo-2-methoxypentane.
What is the SMILES notation for (2S,3R)-3-bromo-2-methoxypentane?
The canonical SMILES for (2S,3R)-3-bromo-2-methoxypentane is CC[C@@H](Br)[C@H](C)OC.
What is the InChIKey of (2S,3R)-3-bromo-2-methoxypentane?
The InChIKey is HZOOMUCVVMOMOV-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-4-6(7)5(2)8-3/h5-6H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of (2S,3R)-3-bromo-2-methoxypentane?
(2S,3R)-3-bromo-2-methoxypentane has a molecular weight of 181.07 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-bromo-2-methoxypentane is sourced from PubChem (CID 6430986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).