1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane

C13H25ClO2S — CID 106729101

IUPAC1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane
SMILESCCCS(=O)(=O)CCC1CC(CC)CCC1Cl
InChIInChI=1S/C13H25ClO2S/c1-3-8-17(15,16)9-7-12-10-11(4-2)5-6-13(12)14/h11-13H,3-10H2,1-2H3
InChIKeyZMZARKBUYNTFGY-UHFFFAOYSA-N
MW280.86 g/mol
LogP3.63
Rot. Bonds6

About 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane

1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane (PubChem CID 106729101) has the molecular formula C13H25ClO2S and a molecular weight of 280.86 g/mol. Its IUPAC name is 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane
PubChem CID106729101
Molecular FormulaC13H25ClO2S
Molecular Weight280.86 g/mol
Exact Mass280.13
IUPAC Name1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane
SMILESCCCS(=O)(=O)CCC1CC(CC)CCC1Cl
InChIInChI=1S/C13H25ClO2S/c1-3-8-17(15,16)9-7-12-10-11(4-2)5-6-13(12)14/h11-13H,3-10H2,1-2H3
InChIKeyZMZARKBUYNTFGY-UHFFFAOYSA-N
XLogP3.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 53.63
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-(3-methylsulfonylpropyl)cyclohexane
CID 63195682
N,4-diethyl-2-(2-propylsulfonylethyl)cyclohexan-1-amine
CID 106727237
N-[[4-ethyl-2-(2-propylsulfonylethyl)cyclohexyl]methyl]cyclopropanamine
CID 106735608
1-chloro-2-methyl-3-(2-propylsulfonylethyl)cyclopentane
CID 106732576
N-methyl-4-propyl-2-(2-propylsulfonylethyl)cyclohexan-1-amine
CID 106727245
1-chloro-3-(2-propylsulfonylethyl)cyclohexane
CID 106732493
N-[[4-ethyl-2-(2-ethylsulfonylethyl)cyclohexyl]methyl]ethanamine
CID 106735597
propylsulfonylmethylcyclopropane
CID 20644601
2-(2-propylsulfonylethyl)cyclobutan-1-amine
CID 106735337
1-bromo-3-(2-propylsulfonylethyl)cyclopentane
CID 106732521
1-chloro-2-(cyclopentylmethyl)-4-ethylcyclohexane
CID 63461508
2-[3-(2-chloro-5-ethylcyclohexyl)propyl]oxolane
CID 65165949

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane?
The IUPAC name of 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane (CID 106729101) is 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane.
What is the SMILES notation for 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane?
The canonical SMILES for 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane is CCCS(=O)(=O)CCC1CC(CC)CCC1Cl.
What is the InChIKey of 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane?
The InChIKey is ZMZARKBUYNTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO2S/c1-3-8-17(15,16)9-7-12-10-11(4-2)5-6-13(12)14/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane?
1-chloro-4-ethyl-2-(2-propylsulfonylethyl)cyclohexane has a molecular weight of 280.86 g/mol, XLogP of 3.63, 6 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-(2-propylsulfonylethyl)cyclohexane is sourced from PubChem (CID 106729101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).