3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane

C18H38O2S — CID 141263746

IUPAC3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane
SMILESCCC(C)(C(C)C)C(C)S(=O)(=O)C(C)C(C)(CC)C(C)C
InChIInChI=1S/C18H38O2S/c1-11-17(9,13(3)4)15(7)21(19,20)16(8)18(10,12-2)14(5)6/h13-16H,11-12H2,1-10H3
InChIKeyHCMMZPHODWMOJB-UHFFFAOYSA-N
MW318.57 g/mol
LogP5.32
Rot. Bonds8

About 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane

3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane (PubChem CID 141263746) has the molecular formula C18H38O2S and a molecular weight of 318.57 g/mol. Its IUPAC name is 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane.

Molecular Properties

Compound Name3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane
PubChem CID141263746
Molecular FormulaC18H38O2S
Molecular Weight318.57 g/mol
Exact Mass318.26
IUPAC Name3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane
SMILESCCC(C)(C(C)C)C(C)S(=O)(=O)C(C)C(C)(CC)C(C)C
InChIInChI=1S/C18H38O2S/c1-11-17(9,13(3)4)15(7)21(19,20)16(8)18(10,12-2)14(5)6/h13-16H,11-12H2,1-10H3
InChIKeyHCMMZPHODWMOJB-UHFFFAOYSA-N
XLogP5.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane?
The IUPAC name of 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane (CID 141263746) is 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane.
What is the SMILES notation for 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane?
The canonical SMILES for 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane is CCC(C)(C(C)C)C(C)S(=O)(=O)C(C)C(C)(CC)C(C)C.
What is the InChIKey of 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane?
The InChIKey is HCMMZPHODWMOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2S/c1-11-17(9,13(3)4)15(7)21(19,20)16(8)18(10,12-2)14(5)6/h13-16H,11-12H2,1-10H3.
What are the key properties of 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane?
3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane has a molecular weight of 318.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane is sourced from PubChem (CID 141263746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).