1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane

C12H23ClO2S — CID 63195682

IUPAC1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane
SMILESCCC1CCC(Cl)C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C12H23ClO2S/c1-3-10-6-7-12(13)11(9-10)5-4-8-16(2,14)15/h10-12H,3-9H2,1-2H3
InChIKeyGROAOPYUNYNGQX-UHFFFAOYSA-N
MW266.83 g/mol
LogP3.24
Rot. Bonds5

About 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane

1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane (PubChem CID 63195682) has the molecular formula C12H23ClO2S and a molecular weight of 266.83 g/mol. Its IUPAC name is 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane
PubChem CID63195682
Molecular FormulaC12H23ClO2S
Molecular Weight266.83 g/mol
Exact Mass266.11
IUPAC Name1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane
SMILESCCC1CCC(Cl)C(CCCS(C)(=O)=O)C1
InChIInChI=1S/C12H23ClO2S/c1-3-10-6-7-12(13)11(9-10)5-4-8-16(2,14)15/h10-12H,3-9H2,1-2H3
InChIKeyGROAOPYUNYNGQX-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.83
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane
CID 106729101
1-chloro-2-(3-methylsulfonylpropyl)cycloheptane
CID 63195635
2-[3-(2-chloro-5-ethylcyclohexyl)propyl]oxolane
CID 65165949
4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81021131
1-chloro-2-(cyclopentylmethyl)-4-ethylcyclohexane
CID 63461508
(2R)-2-chloro-1,4-diethylcyclohexane
CID 58445540
2-(3-methylsulfonylpropyl)cyclohexan-1-amine
CID 63191344
[4-ethyl-2-(2-methylsulfonylethylsulfonyl)cyclohexyl]methanamine
CID 64698812
1-chloro-3-(2-methylsulfonylethyl)cycloheptane
CID 64507071
1-bromo-4-ethyl-2-pentylcyclohexane
CID 63472989
N-[[2-(3-methylsulfonylpropyl)cyclopentyl]methyl]ethanamine
CID 81034800
1-(4-ethylcyclohexyl)-4-methylsulfonylbutan-1-ol
CID 65392483

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane?
The IUPAC name of 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane (CID 63195682) is 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane.
What is the SMILES notation for 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane?
The canonical SMILES for 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane is CCC1CCC(Cl)C(CCCS(C)(=O)=O)C1.
What is the InChIKey of 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane?
The InChIKey is GROAOPYUNYNGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO2S/c1-3-10-6-7-12(13)11(9-10)5-4-8-16(2,14)15/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane?
1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane has a molecular weight of 266.83 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane is sourced from PubChem (CID 63195682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).