2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine

C12H20N2O2S2 — CID 20546354

IUPAC2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine
SMILESCNCC(CN)c1c(S(C)=O)cccc1S(C)=O
InChIInChI=1S/C12H20N2O2S2/c1-14-8-9(7-13)12-10(17(2)15)5-4-6-11(12)18(3)16/h4-6,9,14H,7-8,13H2,1-3H3
InChIKeyYKNKBNGWPZZNOL-UHFFFAOYSA-N
MW288.44 g/mol
LogP0.42
Rot. Bonds6

About 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine

2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine (PubChem CID 20546354) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound Name2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine
PubChem CID20546354
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine
SMILESCNCC(CN)c1c(S(C)=O)cccc1S(C)=O
InChIInChI=1S/C12H20N2O2S2/c1-14-8-9(7-13)12-10(17(2)15)5-4-6-11(12)18(3)16/h4-6,9,14H,7-8,13H2,1-3H3
InChIKeyYKNKBNGWPZZNOL-UHFFFAOYSA-N
XLogP0.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine (CID 20546354) is 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine is CNCC(CN)c1c(S(C)=O)cccc1S(C)=O.
What is the InChIKey of 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine?
The InChIKey is YKNKBNGWPZZNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-14-8-9(7-13)12-10(17(2)15)5-4-6-11(12)18(3)16/h4-6,9,14H,7-8,13H2,1-3H3.
What are the key properties of 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine?
2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine has a molecular weight of 288.44 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(methylsulfinyl)phenyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 20546354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).