cis-(1R,3S)-1-chloro-3-methylcyclohexane

C7H13Cl — CID 643040

IUPACcis-(1R,3S)-1-chloro-3-methylcyclohexane
SMILESC[C@H]1CCC[C@@H](Cl)C1
InChIInChI=1S/C7H13Cl/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyIIDPVAQJDNIXKZ-NKWVEPMBSA-N
MW132.63 g/mol
LogP2.80
Rot. Bonds

About cis-(1R,3S)-1-chloro-3-methylcyclohexane

cis-(1R,3S)-1-chloro-3-methylcyclohexane (PubChem CID 643040) has the molecular formula C7H13Cl and a molecular weight of 132.63 g/mol. Its IUPAC name is cis-(1R,3S)-1-chloro-3-methylcyclohexane.

Molecular Properties

Compound Namecis-(1R,3S)-1-chloro-3-methylcyclohexane
PubChem CID643040
Molecular FormulaC7H13Cl
Molecular Weight132.63 g/mol
Exact Mass132.07
IUPAC Namecis-(1R,3S)-1-chloro-3-methylcyclohexane
SMILESC[C@H]1CCC[C@@H](Cl)C1
InChIInChI=1S/C7H13Cl/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyIIDPVAQJDNIXKZ-NKWVEPMBSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.63
LogP ≤ 52.80
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

(Chloromethyl)cyclohexane
CID 3015335
(2-Chloroethyl)cyclohexane
CID 13510170
1-Chloro-4-methylcyclohexane
CID 136731
1-Chloro-1-methylcyclohexane
CID 136732
1-(Chloromethyl)-4-methylcyclohexane
CID 13327355
1-Chloro-3-methylhexane
CID 21572684
(1R,2R)-1-chloro-2-methylcyclohexane
CID 643043
(Dichloromethyl)cyclohexane
CID 13066179
1-Chloro-2-methylcyclohexane
CID 13351475
1-Chloro-3-methylcyclohexane
CID 13351476
[Chloro(fluoro)methyl]cyclohexane
CID 134937924
cis-3,5-Dimethyl-1-chloro-cyclohexane
CID 44557992

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-chloro-3-methylcyclohexane?
The IUPAC name of cis-(1R,3S)-1-chloro-3-methylcyclohexane (CID 643040) is cis-(1R,3S)-1-chloro-3-methylcyclohexane.
What is the SMILES notation for cis-(1R,3S)-1-chloro-3-methylcyclohexane?
The canonical SMILES for cis-(1R,3S)-1-chloro-3-methylcyclohexane is C[C@H]1CCC[C@@H](Cl)C1.
What is the InChIKey of cis-(1R,3S)-1-chloro-3-methylcyclohexane?
The InChIKey is IIDPVAQJDNIXKZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13Cl/c1-6-3-2-4-7(8)5-6/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of cis-(1R,3S)-1-chloro-3-methylcyclohexane?
cis-(1R,3S)-1-chloro-3-methylcyclohexane has a molecular weight of 132.63 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-chloro-3-methylcyclohexane is sourced from PubChem (CID 643040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).