1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane

C13H26O2S — CID 175274886

IUPAC1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane
SMILESCC(C)CC1CCC(CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26O2S/c1-11(2)10-13-6-4-12(5-7-13)8-9-16(3,14)15/h11-13H,4-10H2,1-3H3
InChIKeyOWTISEMBKWPIPS-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.27
Rot. Bonds5

About 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane

1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane (PubChem CID 175274886) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane
PubChem CID175274886
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane
SMILESCC(C)CC1CCC(CCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26O2S/c1-11(2)10-13-6-4-12(5-7-13)8-9-16(3,14)15/h11-13H,4-10H2,1-3H3
InChIKeyOWTISEMBKWPIPS-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
3-(2-methylsulfonylethyl)cyclopentan-1-ol
CID 64513199
2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159402972
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
4-(2-methylsulfonylethyl)piperidine;4-(methylsulfonylmethyl)piperidine
CID 158767557
3-methylbutylcyclobutane;3-methylbutylcycloheptane;3-methylbutylcyclohexane;3-methylbutylcyclopentane;3-methylbutylcyclopropane;2-methylpropylcyclobutane;2-methylpropylcycloheptane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159602512
1-(2-methylpropyl)-4-(trifluoromethyl)cyclohexane
CID 71231425
methane;2-methylpropylcyclopentane
CID 161254337
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
3-(2-methylsulfonylethyl)cyclopentan-1-one
CID 64521718
1-cyclopropyl-3-methylsulfonylpropan-2-ol
CID 112692656
2-(2-methylsulfonylethyl)-4-propan-2-ylcyclohexan-1-amine
CID 62739877

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane?
The IUPAC name of 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane (CID 175274886) is 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane.
What is the SMILES notation for 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane?
The canonical SMILES for 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane is CC(C)CC1CCC(CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane?
The InChIKey is OWTISEMBKWPIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-11(2)10-13-6-4-12(5-7-13)8-9-16(3,14)15/h11-13H,4-10H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane?
1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane has a molecular weight of 246.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-(2-methylsulfonylethyl)cyclohexane is sourced from PubChem (CID 175274886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).