(4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene

C10H13BrCl2 — CID 6475610

IUPAC(4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene
SMILESC[C@@]1(/C=C/Cl)CC(CBr)=CC[C@@H]1Cl
InChIInChI=1S/C10H13BrCl2/c1-10(4-5-12)6-8(7-11)2-3-9(10)13/h2,4-5,9H,3,6-7H2,1H3/b5-4+/t9-,10+/m0/s1
InChIKeyDDAZRSYDXQYEHL-OCIBVNFRSA-N
MW284.02 g/mol
LogP4.47
Rot. Bonds2

About (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene

(4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene (PubChem CID 6475610) has the molecular formula C10H13BrCl2 and a molecular weight of 284.02 g/mol. Its IUPAC name is (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene.

Molecular Properties

Compound Name(4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene
PubChem CID6475610
Molecular FormulaC10H13BrCl2
Molecular Weight284.02 g/mol
Exact Mass281.96
IUPAC Name(4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene
SMILESC[C@@]1(/C=C/Cl)CC(CBr)=CC[C@@H]1Cl
InChIInChI=1S/C10H13BrCl2/c1-10(4-5-12)6-8(7-11)2-3-9(10)13/h2,4-5,9H,3,6-7H2,1H3/b5-4+/t9-,10+/m0/s1
InChIKeyDDAZRSYDXQYEHL-OCIBVNFRSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.02
LogP ≤ 54.47
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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Related Compounds

(4S,6S)-4-bromo-1-[(E)-2-bromoethenyl]-6-chloro-5,5-dimethylcyclohexene
CID 21603633
4-Bromo-6-chloro-1-ethenyl-5,5-dimethylcyclohexene
CID 392488
(4R,5S)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
CID 21631047
1,2-Dichloro-ochtod-3-ene
CID 21773315
(4R,6R)-4-bromo-1-[(E)-2-bromoethenyl]-6-chloro-5,5-dimethylcyclohexene
CID 163081048
5-Bromo-4-chloro-1-(2-chloroethenyl)-2,4-dimethylcyclohexene
CID 73815083
(4R,5R)-4-chloro-5-[(E)-2-chloroethenyl]-1-(chloromethyl)-5-methylcyclohexene
CID 22832150
(4S,6R)-6-bromo-1-[(1R)-2-bromo-1-chloroethyl]-4-chloro-5,5-dimethylcyclohexene
CID 162844562
(4R,6S)-6-bromo-1-[(1S)-2-bromo-1-chloroethyl]-4-chloro-5,5-dimethylcyclohexene
CID 162844563
(4R,6S)-4-bromo-6-chloro-1-ethenyl-5,5-dimethylcyclohexene
CID 162858063
1-Vinyl-1-methyl-3-chloromethylcyclohex-3-ene
CID 14587288
(4S,6R)-6-bromo-1-(2-bromo-1-chloroethyl)-4-chloro-5,5-dimethylcyclohexene
CID 21631036

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene?
The IUPAC name of (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene (CID 6475610) is (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene.
What is the SMILES notation for (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene?
The canonical SMILES for (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene is C[C@@]1(/C=C/Cl)CC(CBr)=CC[C@@H]1Cl.
What is the InChIKey of (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene?
The InChIKey is DDAZRSYDXQYEHL-OCIBVNFRSA-N. The full InChI is InChI=1S/C10H13BrCl2/c1-10(4-5-12)6-8(7-11)2-3-9(10)13/h2,4-5,9H,3,6-7H2,1H3/b5-4+/t9-,10+/m0/s1.
What are the key properties of (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene?
(4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene has a molecular weight of 284.02 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-(bromomethyl)-4-chloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexene is sourced from PubChem (CID 6475610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).