(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane

C8H15Cl — CID 23268688

IUPAC(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane
SMILESC[C@H]1CC[C@H](Cl)[C@@H](C)C1
InChIInChI=1S/C8H15Cl/c1-6-3-4-8(9)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyMHTVWLFSHHHCAA-FXQIFTODSA-N
MW146.66 g/mol
LogP3.05
Rot. Bonds

About (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane

(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane (PubChem CID 23268688) has the molecular formula C8H15Cl and a molecular weight of 146.66 g/mol. Its IUPAC name is (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane.

Molecular Properties

Compound Name(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane
PubChem CID23268688
Molecular FormulaC8H15Cl
Molecular Weight146.66 g/mol
Exact Mass146.09
IUPAC Name(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane
SMILESC[C@H]1CC[C@H](Cl)[C@@H](C)C1
InChIInChI=1S/C8H15Cl/c1-6-3-4-8(9)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyMHTVWLFSHHHCAA-FXQIFTODSA-N
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.66
LogP ≤ 53.05
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

1,4-dichloro-2-methylcyclohexane
CID 44557993
trans-(1R,2R)-1-chloro-2-methylcyclopropane
CID 57480697
(3R)-1,3-dimethylcyclopentane
CID 13119651
cis-(1S,2R)-1-chloro-2-methylcyclopropane
CID 130909377
1,3,6,8-tetramethylcyclodecane
CID 162455053
1,2,4,7-tetramethylcyclononane
CID 123661715
(1S,2S,4S)-2,4-dimethylcyclohexane-1-carbonyl chloride
CID 89393215
(1S)-2,4-dimethylcyclohexan-1-ol
CID 143035345
(1S,2R,4S)-1-bromo-2,4-dimethylcyclohexane
CID 94275196
(1S,2S,4S)-2,4-dimethylcyclohexan-1-ol
CID 12779508
2,4-dimethylcyclohexan-1-amine
CID 14675373
(1R,2S,4R)-2,4-dimethylcyclohexan-1-ol
CID 12779510

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane?
The IUPAC name of (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane (CID 23268688) is (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane.
What is the SMILES notation for (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane?
The canonical SMILES for (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane is C[C@H]1CC[C@H](Cl)[C@@H](C)C1.
What is the InChIKey of (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane?
The InChIKey is MHTVWLFSHHHCAA-FXQIFTODSA-N. The full InChI is InChI=1S/C8H15Cl/c1-6-3-4-8(9)7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane?
(1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane has a molecular weight of 146.66 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-chloro-2,4-dimethylcyclohexane is sourced from PubChem (CID 23268688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).