(3S,4S)-3,4-dibromohexane

C6H12Br2 — CID 98087028

IUPAC(3S,4S)-3,4-dibromohexane
SMILESCC[C@H](Br)[C@@H](Br)CC
InChIInChI=1S/C6H12Br2/c1-3-5(7)6(8)4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyVCQBYNRFLHNSKA-WDSKDSINSA-N
MW243.97 g/mol
LogP3.33
Rot. Bonds3

About (3S,4S)-3,4-dibromohexane

(3S,4S)-3,4-dibromohexane (PubChem CID 98087028) has the molecular formula C6H12Br2 and a molecular weight of 243.97 g/mol. Its IUPAC name is (3S,4S)-3,4-dibromohexane.

Molecular Properties

Compound Name(3S,4S)-3,4-dibromohexane
PubChem CID98087028
Molecular FormulaC6H12Br2
Molecular Weight243.97 g/mol
Exact Mass241.93
IUPAC Name(3S,4S)-3,4-dibromohexane
SMILESCC[C@H](Br)[C@@H](Br)CC
InChIInChI=1S/C6H12Br2/c1-3-5(7)6(8)4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyVCQBYNRFLHNSKA-WDSKDSINSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.97
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (3S,4S)-3,4-dibromohexane?
The IUPAC name of (3S,4S)-3,4-dibromohexane (CID 98087028) is (3S,4S)-3,4-dibromohexane.
What is the SMILES notation for (3S,4S)-3,4-dibromohexane?
The canonical SMILES for (3S,4S)-3,4-dibromohexane is CC[C@H](Br)[C@@H](Br)CC.
What is the InChIKey of (3S,4S)-3,4-dibromohexane?
The InChIKey is VCQBYNRFLHNSKA-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12Br2/c1-3-5(7)6(8)4-2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (3S,4S)-3,4-dibromohexane?
(3S,4S)-3,4-dibromohexane has a molecular weight of 243.97 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dibromohexane is sourced from PubChem (CID 98087028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).