3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane

C13H28O2S — CID 126735687

IUPAC3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane
SMILESCCC(C)(CC)CS(=O)(=O)C(C)(CC)CC
InChIInChI=1S/C13H28O2S/c1-7-12(5,8-2)11-16(14,15)13(6,9-3)10-4/h7-11H2,1-6H3
InChIKeyJFFMHQZJWNUGMU-UHFFFAOYSA-N
MW248.43 g/mol
LogP3.81
Rot. Bonds7

About 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane

3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane (PubChem CID 126735687) has the molecular formula C13H28O2S and a molecular weight of 248.43 g/mol. Its IUPAC name is 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane.

Molecular Properties

Compound Name3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane
PubChem CID126735687
Molecular FormulaC13H28O2S
Molecular Weight248.43 g/mol
Exact Mass248.18
IUPAC Name3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane
SMILESCCC(C)(CC)CS(=O)(=O)C(C)(CC)CC
InChIInChI=1S/C13H28O2S/c1-7-12(5,8-2)11-16(14,15)13(6,9-3)10-4/h7-11H2,1-6H3
InChIKeyJFFMHQZJWNUGMU-UHFFFAOYSA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(trifluoromethylsulfonyl)pentane
CID 88539345
N,3-dimethylpentane-3-sulfonamide
CID 148773695
ethane;3-ethyl-3-methylpentane
CID 158904304
2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
CID 71389262
N-hydroxy-3-methylpentane-3-sulfonamide
CID 118182289
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
3-methylhexane-3-sulfonamide
CID 57466986
azane;2,2-bis(ethylsulfonyl)butane;hydrochloride
CID 173418492
2,2-bis(ethylsulfonyl)-3-methylbutane
CID 87259989
3-ethyl-3-methylpentane;methanol
CID 143799596
N-(2-methylbutan-2-yl)sulfamoyl chloride
CID 20641442
3-ethyl-3,5-dimethylheptane;methane
CID 167702557

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane?
The IUPAC name of 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane (CID 126735687) is 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane.
What is the SMILES notation for 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane?
The canonical SMILES for 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane is CCC(C)(CC)CS(=O)(=O)C(C)(CC)CC.
What is the InChIKey of 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane?
The InChIKey is JFFMHQZJWNUGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S/c1-7-12(5,8-2)11-16(14,15)13(6,9-3)10-4/h7-11H2,1-6H3.
What are the key properties of 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane?
3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane has a molecular weight of 248.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methylpentan-3-ylsulfonylmethyl)pentane is sourced from PubChem (CID 126735687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).