(1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane

C9H16Br2 — CID 98513794

IUPAC(1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane
SMILESC[C@@H]1[C@H](C)[C@@H](C)C[C@H](Br)[C@@H]1Br
InChIInChI=1S/C9H16Br2/c1-5-4-8(10)9(11)7(3)6(5)2/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyWXAASQRFNWAVIQ-JTPBWFLFSA-N
MW284.04 g/mol
LogP3.83
Rot. Bonds

About (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane

(1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane (PubChem CID 98513794) has the molecular formula C9H16Br2 and a molecular weight of 284.04 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane
PubChem CID98513794
Molecular FormulaC9H16Br2
Molecular Weight284.04 g/mol
Exact Mass281.96
IUPAC Name(1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane
SMILESC[C@@H]1[C@H](C)[C@@H](C)C[C@H](Br)[C@@H]1Br
InChIInChI=1S/C9H16Br2/c1-5-4-8(10)9(11)7(3)6(5)2/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyWXAASQRFNWAVIQ-JTPBWFLFSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.04
LogP ≤ 53.83
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

trans-(1S,4S)-1,2,3,4-tetramethylcyclopentane
CID 58443772
cis-(2R,3S)-1-bromo-2,3-dimethylcyclopropane
CID 97302884
1,2,3,4,5,6-hexamethylcycloheptane
CID 59131994
carbanide;(1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane;(yttrium)
CID 163562736
(1R,2R,3S,4R,5S)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
CID 98064208
(1R,2R,3S,4S,5R)-4,5-dibromo-3-methylcyclohexane-1,2-dicarboxylic acid
CID 124748725
1,2,3,4-tetramethyl-6-propan-2-ylcycloheptane
CID 90791175
1,2,3,5,7-pentamethylcyclooctane
CID 91401486
(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane
CID 94275196
3,4,5-trimethylcyclohexan-1-amine
CID 130371803
(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597
(3R)-2,3-dimethylbicyclo[3.1.1]heptane
CID 143253423

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane?
The IUPAC name of (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane (CID 98513794) is (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane?
The canonical SMILES for (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane is C[C@@H]1[C@H](C)[C@@H](C)C[C@H](Br)[C@@H]1Br.
What is the InChIKey of (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane?
The InChIKey is WXAASQRFNWAVIQ-JTPBWFLFSA-N. The full InChI is InChI=1S/C9H16Br2/c1-5-4-8(10)9(11)7(3)6(5)2/h5-9H,4H2,1-3H3/t5-,6+,7+,8-,9+/m0/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane?
(1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane has a molecular weight of 284.04 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1,2-dibromo-3,4,5-trimethylcyclohexane is sourced from PubChem (CID 98513794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).