ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane

C20H45NO2S — CID 156707097

IUPACethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane
SMILESCC.CC(=O)NC(C)(C)CCO.CSC(C)(C)CC(C)(C)C(C)C
InChIInChI=1S/C11H24S.C7H15NO2.C2H6/c1-9(2)10(3,4)8-11(5,6)12-7;1-6(10)8-7(2,3)4-5-9;1-2/h9H,8H2,1-7H3;9H,4-5H2,1-3H3,(H,8,10);1-2H3
InChIKeyGFAOZWXWPOQWCW-UHFFFAOYSA-N
MW363.65 g/mol
LogP5.51
Rot. Bonds7

About ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane

ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane (PubChem CID 156707097) has the molecular formula C20H45NO2S and a molecular weight of 363.65 g/mol. Its IUPAC name is ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane.

Molecular Properties

Compound Nameethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane
PubChem CID156707097
Molecular FormulaC20H45NO2S
Molecular Weight363.65 g/mol
Exact Mass363.32
IUPAC Nameethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane
SMILESCC.CC(=O)NC(C)(C)CCO.CSC(C)(C)CC(C)(C)C(C)C
InChIInChI=1S/C11H24S.C7H15NO2.C2H6/c1-9(2)10(3,4)8-11(5,6)12-7;1-6(10)8-7(2,3)4-5-9;1-2/h9H,8H2,1-7H3;9H,4-5H2,1-3H3,(H,8,10);1-2H3
InChIKeyGFAOZWXWPOQWCW-UHFFFAOYSA-N
XLogP5.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane?
The IUPAC name of ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane (CID 156707097) is ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane.
What is the SMILES notation for ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane?
The canonical SMILES for ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane is CC.CC(=O)NC(C)(C)CCO.CSC(C)(C)CC(C)(C)C(C)C.
What is the InChIKey of ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane?
The InChIKey is GFAOZWXWPOQWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S.C7H15NO2.C2H6/c1-9(2)10(3,4)8-11(5,6)12-7;1-6(10)8-7(2,3)4-5-9;1-2/h9H,8H2,1-7H3;9H,4-5H2,1-3H3,(H,8,10);1-2H3.
What are the key properties of ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane?
ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane has a molecular weight of 363.65 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-hydroxy-2-methylbutan-2-yl)acetamide;2,4,4,5-tetramethyl-2-methylsulfanylhexane is sourced from PubChem (CID 156707097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).