(3S)-1,3-dibromo-4-methylpentane

C6H12Br2 — CID 129433792

IUPAC(3S)-1,3-dibromo-4-methylpentane
SMILESCC(C)[C@@H](Br)CCBr
InChIInChI=1S/C6H12Br2/c1-5(2)6(8)3-4-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeySQOCSLBTGCYXEO-LURJTMIESA-N
MW243.97 g/mol
LogP3.19
Rot. Bonds3

About (3S)-1,3-dibromo-4-methylpentane

(3S)-1,3-dibromo-4-methylpentane (PubChem CID 129433792) has the molecular formula C6H12Br2 and a molecular weight of 243.97 g/mol. Its IUPAC name is (3S)-1,3-dibromo-4-methylpentane.

Molecular Properties

Compound Name(3S)-1,3-dibromo-4-methylpentane
PubChem CID129433792
Molecular FormulaC6H12Br2
Molecular Weight243.97 g/mol
Exact Mass241.93
IUPAC Name(3S)-1,3-dibromo-4-methylpentane
SMILESCC(C)[C@@H](Br)CCBr
InChIInChI=1S/C6H12Br2/c1-5(2)6(8)3-4-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeySQOCSLBTGCYXEO-LURJTMIESA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1,3-dibromobutane;1,3-dibromopropane
CID 160634915
1,1,2,3,4,6-hexabromohexane
CID 18619064
1,7-dibromo-3,5-dimethylheptane
CID 155037332
1,3-dibromo-4,6-dichlorohexane
CID 57439885
1,5-dibromo-2,3-dimethylpentane
CID 21200747
2-bromoethyl-tri(propan-2-yl)phosphanium;hydrobromide
CID 174992248
(Z,6S)-6-bromo-3-(bromomethyl)-1,2-dichloro-7-methyloct-2-ene
CID 98561552
(Z,6R)-6-bromo-3-(bromomethyl)-1,2-dichloro-7-methyloct-2-ene
CID 98561551
3-bromo-7-ethyl-2-methylundecane
CID 64508771

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dibromo-4-methylpentane?
The IUPAC name of (3S)-1,3-dibromo-4-methylpentane (CID 129433792) is (3S)-1,3-dibromo-4-methylpentane.
What is the SMILES notation for (3S)-1,3-dibromo-4-methylpentane?
The canonical SMILES for (3S)-1,3-dibromo-4-methylpentane is CC(C)[C@@H](Br)CCBr.
What is the InChIKey of (3S)-1,3-dibromo-4-methylpentane?
The InChIKey is SQOCSLBTGCYXEO-LURJTMIESA-N. The full InChI is InChI=1S/C6H12Br2/c1-5(2)6(8)3-4-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-1,3-dibromo-4-methylpentane?
(3S)-1,3-dibromo-4-methylpentane has a molecular weight of 243.97 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dibromo-4-methylpentane is sourced from PubChem (CID 129433792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).