1-butylsulfinylbutane;2-methylpropanamide

C12H27NO2S — CID 135307330

IUPAC1-butylsulfinylbutane;2-methylpropanamide
SMILESCC(C)C(N)=O.CCCCS(=O)CCCC
InChIInChI=1S/C8H18OS.C4H9NO/c1-3-5-7-10(9)8-6-4-2;1-3(2)4(5)6/h3-8H2,1-2H3;3H,1-2H3,(H2,5,6)
InChIKeyRYLJNFXGTHBDMY-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.46
Rot. Bonds7

About 1-butylsulfinylbutane;2-methylpropanamide

1-butylsulfinylbutane;2-methylpropanamide (PubChem CID 135307330) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-butylsulfinylbutane;2-methylpropanamide.

Molecular Properties

Compound Name1-butylsulfinylbutane;2-methylpropanamide
PubChem CID135307330
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name1-butylsulfinylbutane;2-methylpropanamide
SMILESCC(C)C(N)=O.CCCCS(=O)CCCC
InChIInChI=1S/C8H18OS.C4H9NO/c1-3-5-7-10(9)8-6-4-2;1-3(2)4(5)6/h3-8H2,1-2H3;3H,1-2H3,(H2,5,6)
InChIKeyRYLJNFXGTHBDMY-UHFFFAOYSA-N
XLogP2.46
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfinylbutane;2-methylpropanamide?
The IUPAC name of 1-butylsulfinylbutane;2-methylpropanamide (CID 135307330) is 1-butylsulfinylbutane;2-methylpropanamide.
What is the SMILES notation for 1-butylsulfinylbutane;2-methylpropanamide?
The canonical SMILES for 1-butylsulfinylbutane;2-methylpropanamide is CC(C)C(N)=O.CCCCS(=O)CCCC.
What is the InChIKey of 1-butylsulfinylbutane;2-methylpropanamide?
The InChIKey is RYLJNFXGTHBDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS.C4H9NO/c1-3-5-7-10(9)8-6-4-2;1-3(2)4(5)6/h3-8H2,1-2H3;3H,1-2H3,(H2,5,6).
What are the key properties of 1-butylsulfinylbutane;2-methylpropanamide?
1-butylsulfinylbutane;2-methylpropanamide has a molecular weight of 249.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfinylbutane;2-methylpropanamide is sourced from PubChem (CID 135307330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).