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

C7H15BrO — CID 6430982

IUPAC(2S,3R)-3-bromo-2-methoxyhexane
SMILESCCC[C@@H](Br)[C@H](C)OC
InChIInChI=1S/C7H15BrO/c1-4-5-7(8)6(2)9-3/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyIVRQFTKTTNXKKX-NKWVEPMBSA-N
MW195.10 g/mol
LogP2.58
Rot. Bonds4

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

(2S,3R)-3-bromo-2-methoxyhexane (PubChem CID 6430982) has the molecular formula C7H15BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is (2S,3R)-3-bromo-2-methoxyhexane.

Molecular Properties

Compound Name(2S,3R)-3-bromo-2-methoxyhexane
PubChem CID6430982
Molecular FormulaC7H15BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name(2S,3R)-3-bromo-2-methoxyhexane
SMILESCCC[C@@H](Br)[C@H](C)OC
InChIInChI=1S/C7H15BrO/c1-4-5-7(8)6(2)9-3/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyIVRQFTKTTNXKKX-NKWVEPMBSA-N
XLogP2.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-bromo-2-methoxyhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-bromo-2-methoxyhexane?
The IUPAC name of (2S,3R)-3-bromo-2-methoxyhexane (CID 6430982) is (2S,3R)-3-bromo-2-methoxyhexane.
What is the SMILES notation for (2S,3R)-3-bromo-2-methoxyhexane?
The canonical SMILES for (2S,3R)-3-bromo-2-methoxyhexane is CCC[C@@H](Br)[C@H](C)OC.
What is the InChIKey of (2S,3R)-3-bromo-2-methoxyhexane?
The InChIKey is IVRQFTKTTNXKKX-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H15BrO/c1-4-5-7(8)6(2)9-3/h6-7H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of (2S,3R)-3-bromo-2-methoxyhexane?
(2S,3R)-3-bromo-2-methoxyhexane has a molecular weight of 195.10 g/mol, XLogP of 2.58, 4 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-methoxyhexane is sourced from PubChem (CID 6430982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).