1-butyl-2-(2-methylpropylsulfonyl)cyclohexane

C14H28O2S — CID 21427668

IUPAC1-butyl-2-(2-methylpropylsulfonyl)cyclohexane
SMILESCCCCC1CCCCC1S(=O)(=O)CC(C)C
InChIInChI=1S/C14H28O2S/c1-4-5-8-13-9-6-7-10-14(13)17(15,16)11-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyTWDBVBNLYXWDEW-UHFFFAOYSA-N
MW260.44 g/mol
LogP3.81
Rot. Bonds6

About 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane

1-butyl-2-(2-methylpropylsulfonyl)cyclohexane (PubChem CID 21427668) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane.

Molecular Properties

Compound Name1-butyl-2-(2-methylpropylsulfonyl)cyclohexane
PubChem CID21427668
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name1-butyl-2-(2-methylpropylsulfonyl)cyclohexane
SMILESCCCCC1CCCCC1S(=O)(=O)CC(C)C
InChIInChI=1S/C14H28O2S/c1-4-5-8-13-9-6-7-10-14(13)17(15,16)11-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyTWDBVBNLYXWDEW-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2H-Thiopyran, tetrahydro-4-octyl-, 1,1-dioxide
CID 3049463
2H-Thiopyran, tetrahydro-2-methyl-4-pentyl-, 1,1-dioxide, (2R,4S)-rel-
CID 163115901
3-Hexyltetrahydrothiophene 1,1-dioxide
CID 543842
3-Cyclohexylthiolane 1,1-dioxide
CID 313687
2-Methylsulfinylethylcyclohexane
CID 14024918
Ethylsulfonylmethylcyclohexane
CID 21031029
cis-2-Methyl-4-n-pentylthiane, S,S-dioxide
CID 543830
(4,4-Difluoro-5-propan-2-ylsulfonylpentyl)cyclohexane
CID 57035989
1-(Fluoromethyl)-1-(2-methylpropylsulfonyl)cyclohexane
CID 58814824
2-(Tert-butylsulfonylmethyl)-1,1-difluorocyclohexane
CID 68001843
1-Ethylsulfonyl-1-(fluoromethyl)cyclohexane
CID 71216349
3,5-Diethyl-3-fluorothiane 1,1-dioxide
CID 140071277

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane?
The IUPAC name of 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane (CID 21427668) is 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane.
What is the SMILES notation for 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane?
The canonical SMILES for 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane is CCCCC1CCCCC1S(=O)(=O)CC(C)C.
What is the InChIKey of 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane?
The InChIKey is TWDBVBNLYXWDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-4-5-8-13-9-6-7-10-14(13)17(15,16)11-12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane?
1-butyl-2-(2-methylpropylsulfonyl)cyclohexane has a molecular weight of 260.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(2-methylpropylsulfonyl)cyclohexane is sourced from PubChem (CID 21427668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).