(2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane

C10H14Br2Cl2 — CID 6455437

IUPAC(2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane
SMILESCC1(C)[C@@H](Br)C[C@H](Cl)/C(=C\CBr)[C@@H]1Cl
InChIInChI=1S/C10H14Br2Cl2/c1-10(2)8(12)5-7(13)6(3-4-11)9(10)14/h3,7-9H,4-5H2,1-2H3/b6-3+/t7-,8-,9-/m0/s1
InChIKeyWBDRSOKGNBUNSZ-AFEQIJMISA-N
MW364.94 g/mol
LogP4.72
Rot. Bonds1

About (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane

(2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane (PubChem CID 6455437) has the molecular formula C10H14Br2Cl2 and a molecular weight of 364.94 g/mol. Its IUPAC name is (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name(2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane
PubChem CID6455437
Molecular FormulaC10H14Br2Cl2
Molecular Weight364.94 g/mol
Exact Mass361.88
IUPAC Name(2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane
SMILESCC1(C)[C@@H](Br)C[C@H](Cl)/C(=C\CBr)[C@@H]1Cl
InChIInChI=1S/C10H14Br2Cl2/c1-10(2)8(12)5-7(13)6(3-4-11)9(10)14/h3,7-9H,4-5H2,1-2H3/b6-3+/t7-,8-,9-/m0/s1
InChIKeyWBDRSOKGNBUNSZ-AFEQIJMISA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.94
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane?
The IUPAC name of (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane (CID 6455437) is (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane.
What is the SMILES notation for (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane?
The canonical SMILES for (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane is CC1(C)[C@@H](Br)C[C@H](Cl)/C(=C\CBr)[C@@H]1Cl.
What is the InChIKey of (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane?
The InChIKey is WBDRSOKGNBUNSZ-AFEQIJMISA-N. The full InChI is InChI=1S/C10H14Br2Cl2/c1-10(2)8(12)5-7(13)6(3-4-11)9(10)14/h3,7-9H,4-5H2,1-2H3/b6-3+/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane?
(2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane has a molecular weight of 364.94 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane is sourced from PubChem (CID 6455437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).